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Publication search results
found 91 matches
- 2012
- Ahmed Abdelaziz, Iurii Sushko, Wolfram Teetz, Robert Körner, Sergii Novotarskyi, Igor V. Tetko:
QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework "OCHEM". J. Cheminformatics 4(S-1): 62 (2012) - Janosch Achenbach, Franca-Maria Klingler, Steffen Hahn, Svenja Steinbrink, Mirjam Schroeder, Frank Loehr, Volker Dötsch, Dieter Steinhilber, Ewgenij Proschak:
Fragment-based identification of multi-target ligands by self-organizing map alignment. J. Cheminformatics 4(S-1): 57 (2012) - Jan Alán, Petr Kulhánek, Jaroslav Koca:
Virtual screening and in silico design of novel inhibitors of bacterial lectins. J. Cheminformatics 4(S-1): 1 (2012) - Michael Banck:
Packaging free software chemistry programs in Debian GNU/Linux: past, present and future. J. Cheminformatics 4(S-1): 4 (2012) - John M. Barnard, Geoffrey M. Downs:
Recent and current developments in handling Markush structures from chemical patents. J. Cheminformatics 4(S-1): 18 (2012) - Xavier Barril:
Improvements in docking scoring functions: the physics-based perspective. J. Cheminformatics 4(S-1): 22 (2012) - Colin R. Batchelor:
Semantics vs. statistics in chemical markup. J. Cheminformatics 4(S-1): 16 (2012) - Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Ines dos Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Ulrich Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Thomas Steinke, Klaus-Dieter Warzecha, Martin Wewior:
MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment. J. Cheminformatics 4(S-1): 21 (2012) - Woldeamanuel A. Birru, Dallas B. Warren, Christopher J. H. Porter, Colin W. Pouton, David K. Chalmers:
Molecular modeling of lipid drug formulations. J. Cheminformatics 4(S-1): 23 (2012) - Martin Brehm, Barbara Kirchner:
TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories. J. Cheminformatics 4(S-1): 1 (2012) - Tim ten Brink, Ionut Onila, Adam Mazur, Oliver Korb, Heiko M. Möller, Christian Griesinger, Teresa Carlomagno, Thomas E. Exner:
Guiding protein-ligand docking with different experimental NMR-data. J. Cheminformatics 4(S-1): 39 (2012) - Adrià Cereto-Massagué, Santiago Garcia-Vallvé, Gerard Pujadas:
DecoyFinder, a tool for finding decoy molecules. J. Cheminformatics 4(S-1): 2 (2012) - Artem Cherkasov:
Targeting protein-protein interactions using methods of cheminformatics. J. Cheminformatics 4(S-1): 3 (2012) - Jörg Degen, Mark Rogers-Evans, Daniel Stoffler:
Putting the available chemical space to the fingertips of our scientists. J. Cheminformatics 4(S-1): 7 (2012) - Dilyana Dimova, Jürgen Bajorath:
Design of multi-target activity landscapes that capture hierarchical activity cliff distributions. J. Cheminformatics 4(S-1): 4 (2012) - Bernd Doser, Marcus A. Neumann:
Assessment of a variety of dispersion-corrected density functional theory calculations used in molecular crystal structure prediction. J. Cheminformatics 4(S-1): 15 (2012) - Lian Duan, Janna Hastings, Paula de Matos, Marcus Ennis, Christoph Steinbeck:
Structured chemical class definitions and automated matching for chemical ontology evolution. J. Cheminformatics 4(S-1): 5 (2012) - Valentina Eigner-Pitto, Josef Eiblmaier, Hans Kraut, Larisa Isenko, Heinz Saller, Peter Loew:
ChemProspector and generic structures: advanced mining and searching of chemical content. J. Cheminformatics 4(S-1): 17 (2012) - Roland Frach, Jochen Heil, Stefan M. Kast:
Structure and thermodynamics of nonaqueous solvation by integral equation theory. J. Cheminformatics 4(S-1): 6 (2012) - Simone Fulle, M. Stuart Armstrong, Paul W. Finn, Garrett M. Morris:
Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening. J. Cheminformatics 4(S-1): 7 (2012) - Johann Gasteiger:
25 years of CIC - achievements and future goals. J. Cheminformatics 4(S-1): 1 (2012) - Stanislav Geidl, Roman Beránek, Radka Svobodová Vareková, Tomás Bouchal, Miroslav Brumovský, Michal Kudera, Ondrej Skrehota, Jaroslav Koca:
How the methodology of 3D structure preparation influences the quality of QSPR models? J. Cheminformatics 4(S-1): 61 (2012) - Sascha K. Goll, Daniel Himmel, Ivo Leito, Ingo Krossing:
Applying the unified pH scale: absolute acidities in the gas phase and anchor points for eleven representative liquid media. J. Cheminformatics 4(S-1): 8 (2012) - Verena Gossen, Gerhard Raabe, Markus Albrecht:
Mechanistic DFT studies - helicate-type complexes with different alcylic spacers. J. Cheminformatics 4(S-1): 9 (2012) - Christoph Grebner, Johannes Becker, Daniel Weber, Bernd Engels:
Tabu search based global optimization algorithms for problems in computational chemistry. J. Cheminformatics 4(S-1): 10 (2012) - Baljinder K. Grewal, Masilamani Elizabeth Sobhia:
In silico identification of novel PKC βII inhibitors: ligand and receptor based pharmacophore modeling, virtual screening, and molecular dynamics study. J. Cheminformatics 4(S-1): 45 (2012) - Colin R. Groom:
Chemoinformatics in drug development. J. Cheminformatics 4(S-1): 5 (2012) - Robert Günther, Peter Brust:
Synergistic approach of structure-based and ligand-based drug design for the development of selective cannabinod receptor ligands. J. Cheminformatics 4(S-1): 11 (2012) - Volker Hähnke:
Text-based similarity searching for hit- and lead-candidate identification. J. Cheminformatics 4(S-1): 12 (2012) - Kathrin Heikamp, Anne Mai Wassermann, Jürgen Bajorath:
Potency-directed similarity searching using support vector machines. J. Cheminformatics 4(S-1): 12 (2012)
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