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@article{DBLP:journals/jcheminf/AbdelazizSTKNT12,
  author       = {Ahmed Abdelaziz and
                  Iurii Sushko and
                  Wolfram Teetz and
                  Robert K{\"{o}}rner and
                  Sergii Novotarskyi and
                  Igor V. Tetko},
  title        = {{QSAR} modeling for In vitro assays: linking ToxCast{\texttrademark}
                  database to the integrated modeling framework "OCHEM"},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {62},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P62},
  doi          = {10.1186/1758-2946-4-S1-P62},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/AbdelazizSTKNT12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/AchenbachKHSSLDSP12,
  author       = {Janosch Achenbach and
                  Franca{-}Maria Klingler and
                  Steffen Hahn and
                  Svenja Steinbrink and
                  Mirjam Schroeder and
                  Frank Loehr and
                  Volker D{\"{o}}tsch and
                  Dieter Steinhilber and
                  Ewgenij Proschak},
  title        = {Fragment-based identification of multi-target ligands by self-organizing
                  map alignment},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {57},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P57},
  doi          = {10.1186/1758-2946-4-S1-P57},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/AchenbachKHSSLDSP12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/AlanKK12,
  author       = {Jan Al{\'{a}}n and
                  Petr Kulh{\'{a}}nek and
                  Jaroslav Koca},
  title        = {Virtual screening and in silico design of novel inhibitors of bacterial
                  lectins},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {1},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P1},
  doi          = {10.1186/1758-2946-4-S1-P1},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/AlanKK12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Banck12,
  author       = {Michael Banck},
  title        = {Packaging free software chemistry programs in Debian GNU/Linux: past,
                  present and future},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {4},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-F4},
  doi          = {10.1186/1758-2946-4-S1-F4},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Banck12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BarnardD12,
  author       = {John M. Barnard and
                  Geoffrey M. Downs},
  title        = {Recent and current developments in handling Markush structures from
                  chemical patents},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {18},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O18},
  doi          = {10.1186/1758-2946-4-S1-O18},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BarnardD12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Barril12,
  author       = {Xavier Barril},
  title        = {Improvements in docking scoring functions: the physics-based perspective},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {22},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O22},
  doi          = {10.1186/1758-2946-4-S1-O22},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Barril12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Batchelor12,
  author       = {Colin R. Batchelor},
  title        = {Semantics vs. statistics in chemical markup},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {16},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O16},
  doi          = {10.1186/1758-2946-4-S1-O16},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Batchelor12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BirkenheuerBBBVFGGHK0LPMSSWW12,
  author       = {Georg Birkenheuer and
                  Dirk Blunk and
                  Sebastian Breuers and
                  Andr{\'{e}} Brinkmann and
                  Ines dos Santos Vieira and
                  Gregor Fels and
                  Sandra Gesing and
                  Richard Grunzke and
                  Sonja Herres{-}Pawlis and
                  Oliver Kohlbacher and
                  Jens Kr{\"{u}}ger and
                  Ulrich Lang and
                  Lars Packschies and
                  Ralph M{\"{u}}ller{-}Pfefferkorn and
                  Patrick Sch{\"{a}}fer and
                  Thomas Steinke and
                  Klaus{-}Dieter Warzecha and
                  Martin Wewior},
  title        = {MoSGrid: efficient data management and a standardized data exchange
                  format for molecular simulations in a grid environment},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {21},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P21},
  doi          = {10.1186/1758-2946-4-S1-P21},
  timestamp    = {Tue, 04 Jan 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BirkenheuerBBBVFGGHK0LPMSSWW12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BirruWPPC12,
  author       = {Woldeamanuel A. Birru and
                  Dallas B. Warren and
                  Christopher J. H. Porter and
                  Colin W. Pouton and
                  David K. Chalmers},
  title        = {Molecular modeling of lipid drug formulations},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {23},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O23},
  doi          = {10.1186/1758-2946-4-S1-O23},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BirruWPPC12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BrehmK12,
  author       = {Martin Brehm and
                  Barbara Kirchner},
  title        = {{TRAVIS} - a free analyzer and visualizer for Monte Carlo and molecular
                  dynamics trajectories},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {1},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-F1},
  doi          = {10.1186/1758-2946-4-S1-F1},
  timestamp    = {Sun, 02 Jun 2019 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BrehmK12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BrinkOMKMGCE12,
  author       = {Tim ten Brink and
                  Ionut Onila and
                  Adam Mazur and
                  Oliver Korb and
                  Heiko M. M{\"{o}}ller and
                  Christian Griesinger and
                  Teresa Carlomagno and
                  Thomas E. Exner},
  title        = {Guiding protein-ligand docking with different experimental NMR-data},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {39},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P39},
  doi          = {10.1186/1758-2946-4-S1-P39},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BrinkOMKMGCE12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Cereto-MassagueGP12,
  author       = {Adri{\`{a}} Cereto{-}Massagu{\'{e}} and
                  Santiago Garcia{-}Vallv{\'{e}} and
                  Gerard Pujadas},
  title        = {DecoyFinder, a tool for finding decoy molecules},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {2},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P2},
  doi          = {10.1186/1758-2946-4-S1-P2},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Cereto-MassagueGP12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Cherkasov12,
  author       = {Artem Cherkasov},
  title        = {Targeting protein-protein interactions using methods of cheminformatics},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {3},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P3},
  doi          = {10.1186/1758-2946-4-S1-P3},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Cherkasov12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/DegenRS12,
  author       = {J{\"{o}}rg Degen and
                  Mark Rogers{-}Evans and
                  Daniel Stoffler},
  title        = {Putting the available chemical space to the fingertips of our scientists},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {7},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O7},
  doi          = {10.1186/1758-2946-4-S1-O7},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/DegenRS12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/DimovaB12,
  author       = {Dilyana Dimova and
                  J{\"{u}}rgen Bajorath},
  title        = {Design of multi-target activity landscapes that capture hierarchical
                  activity cliff distributions},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {4},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P4},
  doi          = {10.1186/1758-2946-4-S1-P4},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/DimovaB12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/DoserN12,
  author       = {Bernd Doser and
                  Marcus A. Neumann},
  title        = {Assessment of a variety of dispersion-corrected density functional
                  theory calculations used in molecular crystal structure prediction},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {15},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O15},
  doi          = {10.1186/1758-2946-4-S1-O15},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/DoserN12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/DuanHMES12,
  author       = {Lian Duan and
                  Janna Hastings and
                  Paula de Matos and
                  Marcus Ennis and
                  Christoph Steinbeck},
  title        = {Structured chemical class definitions and automated matching for chemical
                  ontology evolution},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {5},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P5},
  doi          = {10.1186/1758-2946-4-S1-P5},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/DuanHMES12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Eigner-PittoEKISL12,
  author       = {Valentina Eigner{-}Pitto and
                  Josef Eiblmaier and
                  Hans Kraut and
                  Larisa Isenko and
                  Heinz Saller and
                  Peter Loew},
  title        = {ChemProspector and generic structures: advanced mining and searching
                  of chemical content},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {17},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O17},
  doi          = {10.1186/1758-2946-4-S1-O17},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Eigner-PittoEKISL12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/FrachHK12,
  author       = {Roland Frach and
                  Jochen Heil and
                  Stefan M. Kast},
  title        = {Structure and thermodynamics of nonaqueous solvation by integral equation
                  theory},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {6},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P6},
  doi          = {10.1186/1758-2946-4-S1-P6},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/FrachHK12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/FulleAFM12,
  author       = {Simone Fulle and
                  M. Stuart Armstrong and
                  Paul W. Finn and
                  Garrett M. Morris},
  title        = {Assessment of a probabilistic framework for combining structure- and
                  ligand-based virtual screening},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {7},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P7},
  doi          = {10.1186/1758-2946-4-S1-P7},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/FulleAFM12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Gasteiger12,
  author       = {Johann Gasteiger},
  title        = {25 years of {CIC} - achievements and future goals},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {1},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O1},
  doi          = {10.1186/1758-2946-4-S1-O1},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Gasteiger12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/GeidlBVBBKSK12,
  author       = {Stanislav Geidl and
                  Roman Ber{\'{a}}nek and
                  Radka Svobodov{\'{a}} Varekov{\'{a}} and
                  Tom{\'{a}}s Bouchal and
                  Miroslav Brumovsk{\'{y}} and
                  Michal Kudera and
                  Ondrej Skrehota and
                  Jaroslav Koca},
  title        = {How the methodology of 3D structure preparation influences the quality
                  of {QSPR} models?},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {61},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P61},
  doi          = {10.1186/1758-2946-4-S1-P61},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/GeidlBVBBKSK12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/GollHLK12,
  author       = {Sascha K. Goll and
                  Daniel Himmel and
                  Ivo Leito and
                  Ingo Krossing},
  title        = {Applying the unified pH scale: absolute acidities in the gas phase
                  and anchor points for eleven representative liquid media},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {8},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P8},
  doi          = {10.1186/1758-2946-4-S1-P8},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/GollHLK12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/GossenRA12,
  author       = {Verena Gossen and
                  Gerhard Raabe and
                  Markus Albrecht},
  title        = {Mechanistic {DFT} studies - helicate-type complexes with different
                  alcylic spacers},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {9},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P9},
  doi          = {10.1186/1758-2946-4-S1-P9},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/GossenRA12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/GrebnerBWE12,
  author       = {Christoph Grebner and
                  Johannes Becker and
                  Daniel Weber and
                  Bernd Engels},
  title        = {Tabu search based global optimization algorithms for problems in computational
                  chemistry},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {10},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P10},
  doi          = {10.1186/1758-2946-4-S1-P10},
  timestamp    = {Mon, 30 Jan 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/GrebnerBWE12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/GrewalS12,
  author       = {Baljinder K. Grewal and
                  Masilamani Elizabeth Sobhia},
  title        = {In silico identification of novel {PKC} {\(\beta\)}II inhibitors:
                  ligand and receptor based pharmacophore modeling, virtual screening,
                  and molecular dynamics study},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {45},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P45},
  doi          = {10.1186/1758-2946-4-S1-P45},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/GrewalS12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Groom12,
  author       = {Colin R. Groom},
  title        = {Chemoinformatics in drug development},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {5},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O5},
  doi          = {10.1186/1758-2946-4-S1-O5},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Groom12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/GuntherB12,
  author       = {Robert G{\"{u}}nther and
                  Peter Brust},
  title        = {Synergistic approach of structure-based and ligand-based drug design
                  for the development of selective cannabinod receptor ligands},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {11},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P11},
  doi          = {10.1186/1758-2946-4-S1-P11},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/GuntherB12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Hahnke12,
  author       = {Volker H{\"{a}}hnke},
  title        = {Text-based similarity searching for hit- and lead-candidate identification},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {12},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O12},
  doi          = {10.1186/1758-2946-4-S1-O12},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Hahnke12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/HeikampWB12,
  author       = {Kathrin Heikamp and
                  Anne Mai Wassermann and
                  J{\"{u}}rgen Bajorath},
  title        = {Potency-directed similarity searching using support vector machines},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {12},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P12},
  doi          = {10.1186/1758-2946-4-S1-P12},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/HeikampWB12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/HeilFK12,
  author       = {Jochen Heil and
                  Roland Frach and
                  Stefan M. Kast},
  title        = {Non-continuum solvation using the {EC-RISM} method applied to predict
                  tautomer ratios, pK\({}_{\mbox{a}}\) and enantiomeric excess of alkylation
                  reactions},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {9},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O9},
  doi          = {10.1186/1758-2946-4-S1-O9},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/HeilFK12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Heller12,
  author       = {Stephen R. Heller},
  title        = {Status of the InChI algorithm and InChI trust},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {13},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P13},
  doi          = {10.1186/1758-2946-4-S1-P13},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Heller12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/HenzlerUSR12,
  author       = {Angela M. Henzler and
                  Sascha Urbaczek and
                  Benjamin Schulz and
                  Matthias Rarey},
  title        = {A flexible-hydrogen interaction model for protein-ligand docking},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {14},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P14},
  doi          = {10.1186/1758-2946-4-S1-P14},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/HenzlerUSR12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/HeymBWN12,
  author       = {Peter{-}Paul Heym and
                  Wolfgang Brandt and
                  Ludger A. Wessjohann and
                  Hans{-}Joachim Niclas},
  title        = {Virtual screening for plant {PARP} inhibitors - what can be learned
                  from human {PARP} inhibitors?},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {24},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O24},
  doi          = {10.1186/1758-2946-4-S1-O24},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/HeymBWN12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/HilbigR12,
  author       = {Matthias Hilbig and
                  Matthias Rarey},
  title        = {Aligning chemical structure diagrams with local search},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {4},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O4},
  doi          = {10.1186/1758-2946-4-S1-O4},
  timestamp    = {Wed, 10 Apr 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/HilbigR12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/HujoG12,
  author       = {Waldemar Hujo and
                  Stefan Grimme},
  title        = {Performance of dispersion-corrected density functional theory for
                  thermochemistry and non-covalent interactions},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {56},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P56},
  doi          = {10.1186/1758-2946-4-S1-P56},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/HujoG12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Ihlenfeldt12,
  author       = {Wolf{-}Dietrich Ihlenfeldt},
  title        = {Revisiting the dataflow principle for chemical information processing},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {15},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P15},
  doi          = {10.1186/1758-2946-4-S1-P15},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Ihlenfeldt12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/JaiswalVISK12,
  author       = {Deepti Jaiswal Kundu and
                  Radka Svobodov{\'{a}} Varekov{\'{a}} and
                  Crina{-}Maria Ionescu and
                  David Sehnal and
                  Jaroslav Koca},
  title        = {Searching for tunnels of proteins - comparison of approaches and available
                  software tools},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {60},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P60},
  doi          = {10.1186/1758-2946-4-S1-P60},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/JaiswalVISK12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KacerVPK12,
  author       = {Petr Kacer and
                  Jir{\'{\i}} V{\'{a}}clav{\'{\i}}k and
                  Jan Prech and
                  Marek Kuzma},
  title        = {Asymmetric transfer hydrogenation of imines and ketones using chiral
                  Ru(II)Cl({\(\eta\)}\({}^{\mbox{6}}\)-p-cymene)[(S, S)-N-TsDPEN] catalyst:
                  a computational study},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {16},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P16},
  doi          = {10.1186/1758-2946-4-S1-P16},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KacerVPK12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KissSS12,
  author       = {Robert Kiss and
                  Mark Sandor and
                  Ferenc Szalai},
  title        = {http://Mcule.com: a public web service for drug discovery},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {17},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P17},
  doi          = {10.1186/1758-2946-4-S1-P17},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KissSS12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Klamt12,
  author       = {Andreas Klamt},
  title        = {Solvent-screening and co-crystal screening for drug development with
                  {COSMO-RS}},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {14},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O14},
  doi          = {10.1186/1758-2946-4-S1-O14},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Klamt12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KlamtWT12,
  author       = {Andreas Klamt and
                  Karin Wichmann and
                  Michael Thormann},
  title        = {COSMOsim3D for drug-similarity, alignment, and molecular field analysis},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {18},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P18},
  doi          = {10.1186/1758-2946-4-S1-P18},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KlamtWT12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KlennerBZR12,
  author       = {Alexander Klenner and
                  Sandra Bergmann and
                  Marc Zimmermann and
                  Mathilde Romberg},
  title        = {Large scale chemical patent mining with {UIMA} and {UNICORE}},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {19},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P19},
  doi          = {10.1186/1758-2946-4-S1-P19},
  timestamp    = {Wed, 14 Apr 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KlennerBZR12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Koch12,
  author       = {Oliver Koch},
  title        = {Blocking protein-protein interactions: the identification of repetitive
                  turn structures as basis for inhibitor building blocks},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {21},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O21},
  doi          = {10.1186/1758-2946-4-S1-O21},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Koch12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KoellingB12,
  author       = {Florian Koelling and
                  Knut Baumann},
  title        = {CavKA\({}^{\mbox{HYBRID}}\) - between hard spheres and Gaussians},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {20},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P20},
  doi          = {10.1186/1758-2946-4-S1-P20},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KoellingB12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Kohlbacher12,
  author       = {Oliver Kohlbacher},
  title        = {CADDSuite - a workflow-enabled suite of open-source tools for drug
                  discovery},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {2},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O2},
  doi          = {10.1186/1758-2946-4-S1-O2},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Kohlbacher12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Koppen12,
  author       = {Herbert K{\"{o}}ppen},
  title        = {Computational chemistry in pharmaceutical research - where do we stand
                  after 25 years?},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {19},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O19},
  doi          = {10.1186/1758-2946-4-S1-O19},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Koppen12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KornerSNT12,
  author       = {Robert K{\"{o}}rner and
                  Iurii Sushko and
                  Sergii Novotarskyi and
                  Igor V. Tetko},
  title        = {In silico pK\({}_{\mbox{a}}\) prediction},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {55},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P55},
  doi          = {10.1186/1758-2946-4-S1-P55},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KornerSNT12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Kos12,
  author       = {Alexander Kos},
  title        = {From eScience to iScience "I want Answers not Links" - new ways to
                  search the Internet},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {22},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P22},
  doi          = {10.1186/1758-2946-4-S1-P22},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Kos12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KuhnSKS12,
  author       = {Stefan Kuhn and
                  Nils E. Schl{\"{o}}rer and
                  Heinz Kolshorn and
                  Raphael Stoll},
  title        = {From chemical shift data through prediction to assignment and {NMR}
                  {LIMS} - multiple functionalities of nmrshiftdb2},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {52},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P52},
  doi          = {10.1186/1758-2946-4-S1-P52},
  timestamp    = {Thu, 14 Oct 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KuhnSKS12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KurasF12,
  author       = {Jan Kuras and
                  Bailey Fallon},
  title        = {Open access: changing the way chemistry is published},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {50},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P50},
  doi          = {10.1186/1758-2946-4-S1-P50},
  timestamp    = {Sat, 19 Oct 2019 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KurasF12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Lopez-VallejoWYHM12,
  author       = {Fabian L{\'{o}}pez{-}Vallejo and
                  Jacob Waddell and
                  Austin B. Yongye and
                  Richard A. Houghten and
                  Jos{\'{e}} L. Medina{-}Franco},
  title        = {A large scale classification of molecular fingerprints for the chemical
                  space representation and {SAR} analysis},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {26},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P26},
  doi          = {10.1186/1758-2946-4-S1-P26},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Lopez-VallejoWYHM12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/MahmoodZ12,
  author       = {Uzma Mahmood and
                  Zaheer{-}ul{-}Haq},
  title        = {Docking based 3D-QSAR studies applied at the {BRAF} inhibitors to
                  understand the binding mechanism},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {46},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P46},
  doi          = {10.1186/1758-2946-4-S1-P46},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/MahmoodZ12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/MarktDCK12,
  author       = {Patrick Markt and
                  Gerhard D{\"{u}}rnberger and
                  Jacques Colinge and
                  Stefan Kubicek},
  title        = {{CLOUD} - CeMM library of unique drugs},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {23},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P23},
  doi          = {10.1186/1758-2946-4-S1-P23},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/MarktDCK12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Medina-FrancoYPHM12,
  author       = {Jos{\'{e}} L. Medina{-}Franco and
                  Austin B. Yongye and
                  Jaime P{\'{e}}rez{-}Villanueva and
                  Richard A. Houghten and
                  Karina Mart{\'{\i}}nez{-}Mayorga},
  title        = {Activity-difference maps and consensus similarity measure characterize
                  structure-activity relationships},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {24},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P24},
  doi          = {10.1186/1758-2946-4-S1-P24},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Medina-FrancoYPHM12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Meinl12,
  author       = {Thorsten Meinl},
  title        = {What's new in KNIME?},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {2},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-F2},
  doi          = {10.1186/1758-2946-4-S1-F2},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Meinl12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/MohaG12,
  author       = {Richard Moha and
                  Verena Gossen},
  title        = {Computer-aided studies of molecular structure-comparison of measured
                  and computed {ECD} spectra},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {27},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P27},
  doi          = {10.1186/1758-2946-4-S1-P27},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/MohaG12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/MoserWHBKAHSP12,
  author       = {Daniel Moser and
                  Joanna Wisniewska and
                  Steffen Hahn and
                  Estel la Buscat{\'{o}} and
                  Franca{-}Maria Klingler and
                  Janosch Achenbach and
                  Bettina Hofmann and
                  Dieter Steinhilber and
                  Ewgenij Proschak},
  title        = {Design of dual ligands using excessive pharmacophore query alignment},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {11},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O11},
  doi          = {10.1186/1758-2946-4-S1-O11},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/MoserWHBKAHSP12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/MurgueitioSW12,
  author       = {Manuela S. Murgueitio and
                  Sandra Santos{-}Sierra and
                  Gerhard Wolber},
  title        = {Discovery of novel {TLR} modulators by Molecular Modeling and Virtual
                  Screening},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {58},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P58},
  doi          = {10.1186/1758-2946-4-S1-P58},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/MurgueitioSW12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/NisiusFG12,
  author       = {Britta Nisius and
                  Sha Fan and
                  Holger Gohlke},
  title        = {Novel binding pocket descriptors based on DrugScore potential fields
                  encoded by 3D Zernike descriptors},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {28},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P28},
  doi          = {10.1186/1758-2946-4-S1-P28},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/NisiusFG12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/NnamaniNG12,
  author       = {Petra O. Nnamani and
                  Ngozi J. Nwodo and
                  Scoles Giacinto},
  title        = {Preliminary characterization of N-trimethylchitosan as a nanocarrier
                  for malarie vaccine},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {47},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P47},
  doi          = {10.1186/1758-2946-4-S1-P47},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/NnamaniNG12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/OellienFE12,
  author       = {Frank Oellien and
                  Uli Fechner and
                  Thomas Engel},
  title        = {{GCC2011} - 25 years of computational chemistry meetings},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {1},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-A1},
  doi          = {10.1186/1758-2946-4-S1-A1},
  timestamp    = {Sun, 02 Jun 2019 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/OellienFE12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/OsolodkinKKDPZP12,
  author       = {Dmitry I. Osolodkin and
                  Liubov I. Kozlovskaya and
                  Galina G. Karganova and
                  Evgenia V. Dueva and
                  Vladimir A. Palyulin and
                  Nikolai S. Zefirov and
                  Vladimir M. Pentkovski},
  title        = {Computational studies of flaviviruses: approaching to novel fusion
                  inhibitors},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {29},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P29},
  doi          = {10.1186/1758-2946-4-S1-P29},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/OsolodkinKKDPZP12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/PandeyTM12,
  author       = {Ashish Pandey and
                  Satyaprakash Tripathi and
                  C. Gopi Mohan},
  title        = {Identification of hot-spot regions of N-type Ca\({}^{\mbox{2+}}\)
                  channel receptor by homology modeling and molecular dynamics study,
                  for structure-based blocker design},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {30},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P30},
  doi          = {10.1186/1758-2946-4-S1-P30},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/PandeyTM12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/PeltasonS12,
  author       = {Lisa Peltason and
                  Daniel Stoffler},
  title        = {{SAR} Analyzer: a tool for interactive {SAR} data visualization and
                  navigation},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {31},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P31},
  doi          = {10.1186/1758-2946-4-S1-P31},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/PeltasonS12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/PintoE12,
  author       = {Marta Pinto and
                  Gerhard F. Ecker},
  title        = {A computational model for predicting the transport of compounds by
                  {ABCC2}},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {53},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P53},
  doi          = {10.1186/1758-2946-4-S1-P53},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/PintoE12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/PippelSMS12,
  author       = {Martin Pippel and
                  Michael Scharfe and
                  Ren{\'{e}} Meier and
                  Wolfgang Sippl},
  title        = {ParaDockS - an open source framework for molecular docking},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {3},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-F3},
  doi          = {10.1186/1758-2946-4-S1-F3},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/PippelSMS12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Rauls12,
  author       = {Eva Rauls},
  title        = {Understanding nanostructure formation from first principles},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {13},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O13},
  doi          = {10.1186/1758-2946-4-S1-O13},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Rauls12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ReynoldsS12,
  author       = {Christopher Reynolds and
                  Michael J. E. Sternberg},
  title        = {Integrating logic-based machine learning and virtual screening to
                  discover new drugs},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {10},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O10},
  doi          = {10.1186/1758-2946-4-S1-O10},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ReynoldsS12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/RobinsonGM12,
  author       = {Richard Marchese Robinson and
                  Robert C. Glen and
                  John B. O. Mitchell},
  title        = {Winnow based identification of potent hERG inhibitors in silico: comparative
                  assessment on different datasets},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {6},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O6},
  doi          = {10.1186/1758-2946-4-S1-O6},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/RobinsonGM12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/RoesslerKBMB12,
  author       = {Florian D. Roessler and
                  Oliver Korb and
                  Andreas Bender and
                  Werner Maentele and
                  Peter J. Bond},
  title        = {Molecular dynamics simulations and docking of non-nucleoside reverse
                  transcriptase inhibitors (NNRTIs): a possible approach to personalized
                  {HIV} treatment},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {32},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P32},
  doi          = {10.1186/1758-2946-4-S1-P32},
  timestamp    = {Thu, 17 Feb 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/RoesslerKBMB12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/RubertGHLRSKS12,
  author       = {Sebastian Rubert and
                  Christian Gamroth and
                  Andr{\'{e}} J. Heissmann and
                  Gunther Lukat and
                  Ralf Rotzoll and
                  Alexander Sch{\"{a}}fer and
                  Jens Kr{\"{u}}ger and
                  Bj{\"{o}}rn Sommer},
  title        = {The GMX-Plugin for the CELLmicrocosmos MembraneEditor},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {49},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P49},
  doi          = {10.1186/1758-2946-4-S1-P49},
  timestamp    = {Wed, 08 Dec 2021 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/RubertGHLRSKS12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/RuppTML12,
  author       = {Matthias Rupp and
                  Alexandre Tkatchenko and
                  Klaus{-}Robert M{\"{u}}ller and
                  O. Anatole von Lilienfeld},
  title        = {Modeling of molecular atomization energies using machine learning},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {33},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P33},
  doi          = {10.1186/1758-2946-4-S1-P33},
  timestamp    = {Mon, 12 Jul 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/RuppTML12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/SanderKCE12,
  author       = {Barbara Sander and
                  Oliver Korb and
                  Jason C. Cole and
                  Jonathan W. Essex},
  title        = {The assessment of computationally derived protein ensembles in protein-ligand
                  docking},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {34},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P34},
  doi          = {10.1186/1758-2946-4-S1-P34},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/SanderKCE12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ScharfePS12,
  author       = {Michael Scharfe and
                  Martin Pippel and
                  Wolfgang Sippl},
  title        = {Development of target-biased scoring functions for protein-ligand
                  docking},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {35},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P35},
  doi          = {10.1186/1758-2946-4-S1-P35},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ScharfePS12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ScharferSR12,
  author       = {Christin Sch{\"{a}}rfer and
                  Tanja Schulz{-}Gasch and
                  Matthias Rarey},
  title        = {Systematic search for pairwise dependencies of torsion angles},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {36},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P36},
  doi          = {10.1186/1758-2946-4-S1-P36},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ScharferSR12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/SchwobelBGKMSSTTC12,
  author       = {Johannes Schw{\"{o}}bel and
                  Bruno Bienfait and
                  Johann Gasteiger and
                  Thomas Klein{\"{o}}der and
                  J{\"{o}}rg Marusczyk and
                  Oliver Sacher and
                  Christof H. Schwab and
                  Aleksey Tarkhov and
                  Lothar Terfloth and
                  Mark T. D. Cronin},
  title        = {Quantifying intrinsic chemical reactivity of molecular structural
                  features for protein binding and reactive toxicity, using the {MOSES}
                  chemoinformatics system},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {8},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O8},
  doi          = {10.1186/1758-2946-4-S1-O8},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/SchwobelBGKMSSTTC12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/SehnalVHGIWK12,
  author       = {David Sehnal and
                  Radka Svobodov{\'{a}} Varekov{\'{a}} and
                  Heinrich J. Huber and
                  Stanislav Geidl and
                  Crina{-}Maria Ionescu and
                  Michaela Wimmerov{\'{a}} and
                  Jaroslav Koca},
  title        = {SiteBinder - an improved approach for comparing multiple protein structural
                  motifs. Case studies on biologically important motifs},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {59},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P59},
  doi          = {10.1186/1758-2946-4-S1-P59},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/SehnalVHGIWK12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/SkrehotaVGKSIZK12,
  author       = {Ondrej Skrehota and
                  Radka Svobodov{\'{a}} Varekov{\'{a}} and
                  Stanislav Geidl and
                  Michal Kudera and
                  David Sehnal and
                  Crina{-}Maria Ionescu and
                  Jan Zidek and
                  Jaroslav Koca},
  title        = {{QSPR} designer - employ your own descriptors in the automated {QSAR}
                  modeling process},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {37},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P37},
  doi          = {10.1186/1758-2946-4-S1-P37},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/SkrehotaVGKSIZK12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/StueckenschneiderZS12,
  author       = {Kai Stueckenschneider and
                  Achim Zielesny and
                  Gerhard Schembecker},
  title        = {Adsorption of amino acids on MFI-type zeolite: {DFT} calculations
                  and experimental results},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {38},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P38},
  doi          = {10.1186/1758-2946-4-S1-P38},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/StueckenschneiderZS12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/SubramaniamMG12,
  author       = {Sangeetha Subramaniam and
                  Monica Mehrotra and
                  Dinesh Gupta},
  title        = {Development of target focused library against drug target of P. falciparum
                  using {SVM} and Molecular docking},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {48},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P48},
  doi          = {10.1186/1758-2946-4-S1-P48},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/SubramaniamMG12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/TyrchanM12,
  author       = {Christian Tyrchan and
                  Sorel Muresan},
  title        = {How often do follow-on activities occur - trends seen in a patent
                  database for GPCRs},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {51},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P51},
  doi          = {10.1186/1758-2946-4-S1-P51},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/TyrchanM12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/TyzackMG12,
  author       = {Jonathan D. Tyzack and
                  Hamse Y. Mussa and
                  Robert C. Glen},
  title        = {Probabilistic classifier: generated using randomised sub-sampling
                  of the feature space},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {40},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P40},
  doi          = {10.1186/1758-2946-4-S1-P40},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/TyzackMG12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/VorbergKB12,
  author       = {Susann Vorberg and
                  Ina Koch and
                  Christian Buning},
  title        = {Sodium dependent glucose transporter {(SGLT)} 1 / 2 - elucidating
                  inhibitor {SAR} and selectivity using homology modelling and 3D {QSAR}
                  studies},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {41},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P41},
  doi          = {10.1186/1758-2946-4-S1-P41},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/VorbergKB12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WangEMN12,
  author       = {Li{-}hsing Wang and
                  Andreas Evers and
                  Peter Monecke and
                  Thorsten Naumann},
  title        = {Ligand based lead generation - considering chemical accessibility
                  in rescaffolding approaches via {BROOD}},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {20},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O20},
  doi          = {10.1186/1758-2946-4-S1-O20},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WangEMN12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WassermannB12,
  author       = {Anne Mai Wassermann and
                  J{\"{u}}rgen Bajorath},
  title        = {A computational method to facilitate structure-activity relationship
                  transfer},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {3},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-O3},
  doi          = {10.1186/1758-2946-4-S1-O3},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WassermannB12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WichapongS12,
  author       = {Kanin Wichapong and
                  Wolfgang Sippl},
  title        = {Postprocessing of molecular docking poses using binding free energy
                  calculations},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {42},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P42},
  doi          = {10.1186/1758-2946-4-S1-P42},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WichapongS12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Wilhelm12,
  author       = {J{\"{o}}rg{-}Hubertus Wilhelm},
  title        = {MyChemise: a 2D drawing software that uses morphing for visualisation
                  purposes},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {43},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P43},
  doi          = {10.1186/1758-2946-4-S1-P43},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Wilhelm12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WollenhauptB12,
  author       = {Sabrina Wollenhaupt and
                  Knut Baumann},
  title        = {{INSARA:} a new method for the analysis and visualization of Structure-Activity-Relationships},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {44},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P44},
  doi          = {10.1186/1758-2946-4-S1-P44},
  timestamp    = {Thu, 14 Feb 2019 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WollenhauptB12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/YooM12,
  author       = {Jakyung Yoo and
                  Jos{\'{e}} L. Medina{-}Franco},
  title        = {Computer-guided discovery of epigenetics drugs: molecular modeling
                  and identification of inhibitors of {DNMT1}},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {25},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P25},
  doi          = {10.1186/1758-2946-4-S1-P25},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/YooM12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ZdrazilJRSSE12,
  author       = {Barbara Zdrazil and
                  Andreas Jurik and
                  Regina Reicherstorfer and
                  Thomas Stockner and
                  Harald H. Sitte and
                  Gerhard F. Ecker},
  title        = {Insights into binding events of {GABA-} and Tiagabine- analogues in
                  the Gamma-Aminobutyric Acid Transporter 1 by means of Molecular Modelling},
  journal      = {J. Cheminformatics},
  volume       = {4},
  number       = {{S-1}},
  pages        = {54},
  year         = {2012},
  url          = {https://doi.org/10.1186/1758-2946-4-S1-P54},
  doi          = {10.1186/1758-2946-4-S1-P54},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ZdrazilJRSSE12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
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