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@article{DBLP:journals/jcamd/Abi-GhanemSP15, author = {Jos{\'{e}}phine Abi{-}Ghanem and Sergey A. Samsonov and M. Teresa Pisabarro}, title = {Insights into the preferential order of strand exchange in the Cre/loxP recombinase system: impact of the {DNA} spacer flanking sequence and flexibility}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {3}, pages = {271--282}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9825-0}, doi = {10.1007/S10822-014-9825-0}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Abi-GhanemSP15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/AlamiddineSCMLT15, author = {Zakaria Alamiddine and Balaji Selvam and Jos{\'{e}} Pedro Cer{\'{o}}n{-}Carrasco and Monique Math{\'{e}}{-}Allainmat and Jacques Lebreton and Steeve H. Thany and Ad{\`{e}}le D. Laurent and J{\'{e}}r{\^{o}}me Graton and Jean{-}Yves Le Questel}, title = {Molecular recognition of thiaclopride by Aplysia californica AChBP: new insights from a computational investigation}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {12}, pages = {1151--1167}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9884-x}, doi = {10.1007/S10822-015-9884-X}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/AlamiddineSCMLT15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/AlbadaGW15, author = {H. Bauke Albada and Eyal Golub and Itamar Willner}, title = {Computational docking simulations of a DNA-aptamer for argininamide and related ligands}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {7}, pages = {643--654}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9844-5}, doi = {10.1007/S10822-015-9844-5}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/AlbadaGW15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/AliagasGHLOZK15, author = {Ignacio Aliagas and Alberto Gobbi and Timothy Heffron and Man{-}Ling Lee and Daniel F. Ortwine and Mark Zak and S. Cyrus Khojasteh}, title = {A probabilistic method to report predictions from a human liver microsomes stability {QSAR} model: a practical tool for drug discovery}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {4}, pages = {327--338}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9838-3}, doi = {10.1007/S10822-015-9838-3}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/AliagasGHLOZK15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/AnderssonHLQABE15, author = {C. David Andersson and J. Mikael Hillgren and Cecilia M. Lindgren and Weixing Qian and Christine Akfur and Lotta Berg and Fredrik Ekstr{\"{o}}m and Anna Linusson}, title = {Benefits of statistical molecular design, covariance analysis, and reference models in {QSAR:} a case study on acetylcholinesterase}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {3}, pages = {199--215}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9808-1}, doi = {10.1007/S10822-014-9808-1}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/AnderssonHLQABE15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/BeckSK15, author = {Bernd Beck and Daniel Seeliger and Jan M. Kriegl}, title = {The impact of data integrity on decision making in early lead discovery}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {9}, pages = {911--921}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9871-2}, doi = {10.1007/S10822-015-9871-2}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/BeckSK15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/BradleyWDGDM15, author = {Anthony R. Bradley and Ian D. Wall and Frank von Delft and Darren V. S. Green and Charlotte M. Deane and Brian D. Marsden}, title = {{WONKA:} objective novel complex analysis for ensembles of protein-ligand structures}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {10}, pages = {963--973}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9866-z}, doi = {10.1007/S10822-015-9866-Z}, timestamp = {Sat, 05 Sep 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/BradleyWDGDM15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/CappelDSD15, author = {Daniel Cappel and Steven L. Dixon and Woody Sherman and Jianxin Duan}, title = {Exploring conformational search protocols for ligand-based virtual screening and 3-D {QSAR} modeling}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {2}, pages = {165--182}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9813-4}, doi = {10.1007/S10822-014-9813-4}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/CappelDSD15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Celis-BarrosSSCZ15, author = {Cristian Celis{-}Barros and Leslie Saavedra{-}Rivas and J. Cristian Salgado and Bruce K. Cassels and Gerald Zapata{-}Torres}, title = {Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin {L} inhibition}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {1}, pages = {37--46}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9802-7}, doi = {10.1007/S10822-014-9802-7}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Celis-BarrosSSCZ15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ChaudhariHL15, author = {Rajan Chaudhari and Andrew J. Heim and Zhijun Li}, title = {Improving homology modeling of G-protein coupled receptors through multiple-template derived conserved inter-residue interactions}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {5}, pages = {413--420}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9823-2}, doi = {10.1007/S10822-014-9823-2}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/ChaudhariHL15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ClevesJ15, author = {Ann E. Cleves and Ajay N. Jain}, title = {Chemical and protein structural basis for biological crosstalk between PPAR{\(\alpha\)} and {COX} enzymes}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {2}, pages = {101--112}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9815-2}, doi = {10.1007/S10822-014-9815-2}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/ClevesJ15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ClevesJ15a, author = {Ann E. Cleves and Ajay N. Jain}, title = {Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {6}, pages = {485--509}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9846-3}, doi = {10.1007/S10822-015-9846-3}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/ClevesJ15a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ColcloughW15, author = {Nicola Colclough and Mark C. Wenlock}, title = {Interpreting physicochemical experimental data sets}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {9}, pages = {779--794}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9850-7}, doi = {10.1007/S10822-015-9850-7}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/ColcloughW15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Della-LongaA15, author = {Stefano Della{-}Longa and Alessandro Arcovito}, title = {Intermediate states in the binding process of folic acid to folate receptor {\(\alpha\)}: insights by molecular dynamics and metadynamics}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {1}, pages = {23--35}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9801-8}, doi = {10.1007/S10822-014-9801-8}, timestamp = {Sat, 30 May 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Della-LongaA15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/DellerR15, author = {Marc C. Deller and Bernhard Rupp}, title = {Models of protein-ligand crystal structures: trust, but verify}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {9}, pages = {817--836}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9833-8}, doi = {10.1007/S10822-015-9833-8}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/DellerR15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/DhokeLDASB15, author = {Gaurao V. Dhoke and Christoph Loderer and Mehdi D. Davari and Marion Ansorge{-}Schumacher and Ulrich Schwaneberg and Marco Bocola}, title = {Activity prediction of substrates in NADH-dependent carbonyl reductase by docking requires catalytic constraints and charge parameterization of catalytic zinc environment}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {11}, pages = {1057--1069}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9878-8}, doi = {10.1007/S10822-015-9878-8}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/DhokeLDASB15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/DiazLEH15, author = {Carlos Diaz and Ligia Llovera and Lorenzo Echevarria and Florencio E. Hern{\'{a}}ndez}, title = {Assessment of the tautomeric population of benzimidazole derivatives in solution: a simple and versatile theoretical-experimental approach}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {2}, pages = {143--154}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9810-7}, doi = {10.1007/S10822-014-9810-7}, timestamp = {Sat, 30 May 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/DiazLEH15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/DillerCW15, author = {David J. Diller and Nancy D. Connell and William J. Welsh}, title = {Avalanche for shape and feature-based virtual screening with 3D alignment}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {11}, pages = {1015--1024}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9875-y}, doi = {10.1007/S10822-015-9875-Y}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/DillerCW15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Durmaz15, author = {Vedat Durmaz}, title = {Markov model-based polymer assembly from force field-parameterized building blocks}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {3}, pages = {225--232}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9817-0}, doi = {10.1007/S10822-014-9817-0}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Durmaz15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/FengABBBKLOTWG15, author = {Jianwen A. Feng and Ignacio Aliagas and Philippe Bergeron and Jeffrey M. Blaney and Erin K. Bradley and Michael F. T. Koehler and Man{-}Ling Lee and Daniel F. Ortwine and Vickie Tsui and Johnny Wu and Alberto Gobbi}, title = {An integrated suite of modeling tools that empower scientists in structure- and property-based drug design}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {6}, pages = {511--523}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9845-4}, doi = {10.1007/S10822-015-9845-4}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/FengABBBKLOTWG15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/FengZDFH15, author = {Tingting Feng and Yanjun Zhang and Jing{-}Na Ding and Song Fan and Ju{-}Guang Han}, title = {Insights into resistance mechanism of the macrolide biosensor protein MphR(A) binding to macrolide antibiotic erythromycin by molecular dynamics simulation}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {12}, pages = {1123--1136}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9881-0}, doi = {10.1007/S10822-015-9881-0}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/FengZDFH15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/FernandezOMPF15, author = {David Fern{\'{a}}ndez and Joaqu{\'{\i}}n Ortega{-}Castro and Laura Mari{\~{n}}o and Joan Perell{\'{o}} and Juan Frau}, title = {Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {7}, pages = {667--680}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9853-4}, doi = {10.1007/S10822-015-9853-4}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/FernandezOMPF15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/GallicchioCCFGH15, author = {Emilio Gallicchio and Haoyuan Chen and He Chen and Michael Fitzgerald and Yang Gao and Peng He and Malathi Kalyanikar and Chuan Kao and Beidi Lu and Yijie Niu and Manasi A. Pethe and Jie Zhu and Ronald M. Levy}, title = {{BEDAM} binding free energy predictions for the {SAMPL4} octa-acid host challenge}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {4}, pages = {315--325}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9795-2}, doi = {10.1007/S10822-014-9795-2}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/GallicchioCCFGH15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/GarnettGVB15, author = {Roman Garnett and Thomas G{\"{a}}rtner and Martin Vogt and J{\"{u}}rgen Bajorath}, title = {Introducing the 'active search' method for iterative virtual screening}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {4}, pages = {305--314}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9832-9}, doi = {10.1007/S10822-015-9832-9}, timestamp = {Mon, 30 Nov 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/GarnettGVB15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/GiantiZ15, author = {Eleonora Gianti and Randy J. Zauhar}, title = {An {SH2} domain model of {STAT5} in complex with phospho-peptides define "STAT5 Binding Signatures"}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {5}, pages = {451--470}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9835-6}, doi = {10.1007/S10822-015-9835-6}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/GiantiZ15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Guthrie15, author = {J. Peter Guthrie}, title = {Presenting data in such a fashion that they can be used by other scientists}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {9}, pages = {837--846}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9868-x}, doi = {10.1007/S10822-015-9868-X}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Guthrie15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/HansonEC15, author = {Sonya M. Hanson and Sean Ekins and John D. Chodera}, title = {Modeling error in experimental assays using the bootstrap principle: understanding discrepancies between assays using different dispensing technologies}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {12}, pages = {1073--1086}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9888-6}, doi = {10.1007/S10822-015-9888-6}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/HansonEC15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/JaradatKHT15, author = {Nour Jamal Jaradat and Mohammad A. Khanfar and Maha Habash and Mutasem Omar Taha}, title = {Combining docking-based comparative intermolecular contacts analysis and k-nearest neighbor correlation for the discovery of new check point kinase 1 inhibitors}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {6}, pages = {561--581}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9848-1}, doi = {10.1007/S10822-015-9848-1}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/JaradatKHT15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Jones15, author = {Gareth Jones}, title = {Fitting and handling dose response data}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {1}, pages = {1--11}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9752-0}, doi = {10.1007/S10822-014-9752-0}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Jones15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/KalinowskaFSR15, author = {Barbara Kalinowska and Piotr Fabian and Katarzyna Stapor and Irena Roterman}, title = {Statistical dictionaries for hypothetical in silico model of the early-stage intermediate in protein folding}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {7}, pages = {609--618}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9839-2}, doi = {10.1007/S10822-015-9839-2}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/KalinowskaFSR15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/KangP15, author = {Hyun{-}Jin Kang and Hyun{-}Ju Park}, title = {In silico identification of novel ligands for G-quadruplex in the c-MYC promoter}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {4}, pages = {339--348}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9826-z}, doi = {10.1007/S10822-014-9826-Z}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/KangP15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/KelemenFK15, author = {{\'{A}}d{\'{a}}m A. Kelemen and Gy{\"{o}}rgy G. Ferenczy and Gy{\"{o}}rgy M. Keser{\"{u}}}, title = {A desirability function-based scoring scheme for selecting fragment-like class {A} aminergic {GPCR} ligands}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {1}, pages = {59--66}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9804-5}, doi = {10.1007/S10822-014-9804-5}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/KelemenFK15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/KelemenFK15a, author = {{\'{A}}d{\'{a}}m A. Kelemen and Gy{\"{o}}rgy G. Ferenczy and Gy{\"{o}}rgy M. Keser{\"{u}}}, title = {Erratum to: {A} desirability function-based scoring scheme for selecting fragment-like class {A} aminergic {GPCR} ligands}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {1}, pages = {67}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9812-5}, doi = {10.1007/S10822-014-9812-5}, timestamp = {Sat, 30 May 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/KelemenFK15a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/KlimovichM15, author = {Pavel V. Klimovich and David L. Mobley}, title = {A Python tool to set up relative free energy calculations in {GROMACS}}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {11}, pages = {1007--1014}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9873-0}, doi = {10.1007/S10822-015-9873-0}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/KlimovichM15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/KlimovichSM15, author = {Pavel V. Klimovich and Michael R. Shirts and David L. Mobley}, title = {Guidelines for the analysis of free energy calculations}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {5}, pages = {397--411}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9840-9}, doi = {10.1007/S10822-015-9840-9}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/KlimovichSM15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/KoppisettyFLN15, author = {Chaitanya A. K. Koppisetty and Martin Frank and Alexander Lyubartsev and Per{-}Georg Nyholm}, title = {Binding energy calculations for hevein-carbohydrate interactions using expanded ensemble molecular dynamics simulations}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {1}, pages = {13--21}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9792-5}, doi = {10.1007/S10822-014-9792-5}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/KoppisettyFLN15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/KramerCS15, author = {Christian Kramer and John D. Chodera and Terry R. Stouch}, title = {Introduction to the special issue: Data Part 2: Experimental Data}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {9}, pages = {777}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9874-z}, doi = {10.1007/S10822-015-9874-Z}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/KramerCS15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/KrimmerK15, author = {Stefan G. Krimmer and Gerhard Klebe}, title = {Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {9}, pages = {867--883}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9867-y}, doi = {10.1007/S10822-015-9867-Y}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/KrimmerK15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/LeonKDSB15, author = {Antonio de la Vega de Le{\'{o}}n and Shilva Kayastha and Dilyana Dimova and Thomas Schultz and J{\"{u}}rgen Bajorath}, title = {Visualization of multi-property landscapes for compound selection and optimization}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {8}, pages = {695--705}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9862-3}, doi = {10.1007/S10822-015-9862-3}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/LeonKDSB15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/LewisGHBB15, author = {Stephanie N. Lewis and Zulma Garcia and Raquel Hontecillas and Josep Bassaganya{-}Riera and David R. Bevan}, title = {Pharmacophore modeling improves virtual screening for novel peroxisome proliferator-activated receptor-gamma ligands}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {5}, pages = {421--439}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9831-x}, doi = {10.1007/S10822-015-9831-X}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/LewisGHBB15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/LiDBPCLHZB15, author = {Yan Li and Michel Delamar and Patricia Busca and Guillaume Prestat and Laurent Le Corre and Laurence Legeai{-}Mallet and Rongjing Hu and Ruisheng Zhang and Florent Barbault}, title = {Molecular modeling study of the induced-fit effect on kinase inhibition: the case of fibroblast growth factor receptor 3 {(FGFR3)}}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {7}, pages = {619--641}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9841-8}, doi = {10.1007/S10822-015-9841-8}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/LiDBPCLHZB15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/LiLD15, author = {Yan Li and Xiang Li and Zigang Dong}, title = {Statistical analysis of {EGFR} structures' performance in virtual screening}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {11}, pages = {1045--1055}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9877-9}, doi = {10.1007/S10822-015-9877-9}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/LiLD15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/LindertTNBM15, author = {Steffen Lindert and Lorillee Tallorin and Quynh G. Nguyen and Michael D. Burkart and James Andrew McCammon}, title = {In silico screening for Plasmodium falciparum enoyl-ACP reductase inhibitors}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {1}, pages = {79--87}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9806-3}, doi = {10.1007/S10822-014-9806-3}, timestamp = {Wed, 07 Dec 2022 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/LindertTNBM15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/MartinC15, author = {Eric Martin and Eddie Cao}, title = {Euclidean chemical spaces from molecular fingerprints: Hamming distance and Hempel's ravens}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {5}, pages = {387--395}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9819-y}, doi = {10.1007/S10822-014-9819-Y}, timestamp = {Sat, 30 May 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/MartinC15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/McGannNE15, author = {Mark McGann and Anthony Nicholls and Istvan J. Enyedy}, title = {The statistics of virtual screening and lead optimization}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {10}, pages = {923--936}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9861-4}, doi = {10.1007/S10822-015-9861-4}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/McGannNE15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/MondalCCB15, author = {Manas Mondal and Devapriya Choudhury and Jaydeb Chakrabarti and Dhananjay Bhattacharyya}, title = {Role of indirect readout mechanism in {TATA} box binding protein-DNA interaction}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {3}, pages = {283--295}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9828-x}, doi = {10.1007/S10822-014-9828-X}, timestamp = {Sat, 30 May 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/MondalCCB15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/MunizN15, author = {Heloisa dos Santos Muniz and Alessandro S. Nascimento}, title = {Ligand- and receptor-based docking with LiBELa}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {8}, pages = {713--723}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9856-1}, doi = {10.1007/S10822-015-9856-1}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/MunizN15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/NabuNOLILWP15, author = {Sunanta Nabu and Chanin Nantasenamat and Wiwat Owasirikul and Ratana Lawung and Chartchalerm Isarankura{-}Na{-}Ayudhya and Maris Lapins and Jarl E. S. Wikberg and Virapong Prachayasittikul}, title = {Proteochemometric model for predicting the inhibition of penicillin-binding proteins}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {2}, pages = {127--141}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9809-0}, doi = {10.1007/S10822-014-9809-0}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/NabuNOLILWP15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/NiinivehmasSLRP15, author = {Sanna P. Niinivehmas and Kari Salokas and Sakari L{\"{a}}tti and Hannu Raunio and Olli T. Pentik{\"{a}}inen}, title = {Ultrafast protein structure-based virtual screening with Panther}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {10}, pages = {989--1006}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9870-3}, doi = {10.1007/S10822-015-9870-3}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/NiinivehmasSLRP15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/NikolicMBMSCRMARM15, author = {Katarina Nikolic and Lazaros Mavridis and Oscar M. Bautista{-}Aguilera and Jos{\'{e}} Marco{-}Contelles and Holger Stark and Maria do Carmo Carreiras and Ilaria Rossi and Paola Massarelli and Danica Agbaba and Rona R. Ramsay and John B. O. Mitchell}, title = {Predicting targets of compounds against neurological diseases using cheminformatic methodology}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {2}, pages = {183--198}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9816-1}, doi = {10.1007/S10822-014-9816-1}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/NikolicMBMSCRMARM15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/OgrizekTLSHMKJG15, author = {Mitja Ogrizek and Samo Turk and Samo Lesnik and Izidor Sosic and Milan Hodoscek and Bojana Mirkovic and Janko Kos and Dusanka Janezic and Stanislav Gobec and Janez Konc}, title = {Molecular dynamics to enhance structure-based virtual screening on cathepsin {B}}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {8}, pages = {707--712}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9847-2}, doi = {10.1007/S10822-015-9847-2}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/OgrizekTLSHMKJG15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/PangYCSCLYZZAH15, author = {Chunli Pang and Hong{-}Bo Yuan and Tianguang Cao and Ji{-}Guo Su and Ya{-}Fei Chen and Hui Liu and Hui Yu and Hai{-}Ling Zhang and Yong Zhan and Hailong An and Yue{-}Bin Han}, title = {Molecular simulation assisted identification of Ca2+ binding residues in {TMEM16A}}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {11}, pages = {1035--1043}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9876-x}, doi = {10.1007/S10822-015-9876-X}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/PangYCSCLYZZAH15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/PaolettaSKHKHAS15, author = {Silvia Paoletta and Davide Sabbadin and Ivar von K{\"{u}}gelgen and Sonja Hinz and Vsevolod Katritch and Kristina Hoffmann and Aliaa Abdelrahman and Jens Stra{\ss}burger and Younis Baqi and Qiang Zhao and Raymond C. Stevens and Stefano Moro and Christa E. M{\"{u}}ller and Kenneth A. Jacobson}, title = {Modeling ligand recognition at the {P2Y12} receptor in light of X-ray structural information}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {8}, pages = {737--756}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9858-z}, doi = {10.1007/S10822-015-9858-Z}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/PaolettaSKHKHAS15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/PapadatosGHO15, author = {George Papadatos and Anna Gaulton and Anne Hersey and John P. Overington}, title = {Activity, assay and target data curation and quality in the ChEMBL database}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {9}, pages = {885--896}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9860-5}, doi = {10.1007/S10822-015-9860-5}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/PapadatosGHO15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/PatilPGRGBNTS15, author = {Sachin P. Patil and Michael F. Pacitti and Kevin S. Gilroy and John C. Ruggiero and Jonathan D. Griffin and Joseph J. Butera and Joseph M. Notarfrancesco and Shawn Tran and John W. Stoddart}, title = {Identification of antipsychotic drug fluspirilene as a potential p53-MDM2 inhibitor: a combined computational and experimental study}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {2}, pages = {155--163}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9811-6}, doi = {10.1007/S10822-014-9811-6}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/PatilPGRGBNTS15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/PerdihHPBGKGSW15, author = {Andrej Perdih and Martina Hrast and Kaja Pureber and H{\'{e}}l{\`{e}}ne Barreteau and Simona Golic Grdadolnik and Darko Kocjan and Stanislav Gobec and Tomaz Solmajer and Gerhard Wolber}, title = {Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC-MurF): experimental and computational characterization}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {6}, pages = {541--560}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9843-6}, doi = {10.1007/S10822-015-9843-6}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/PerdihHPBGKGSW15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/PihanDTPLBD15, author = {Emilie Pihan and Roberto F. Delgadillo and Michelle L. Tonkin and Martine Pugni{\`{e}}re and Maryse Lebrun and Martin J. Boulanger and Dominique Douguet}, title = {Computational and biophysical approaches to protein-protein interaction inhibition of Plasmodium falciparum {AMA1/RON2} complex}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {6}, pages = {525--539}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9842-7}, doi = {10.1007/S10822-015-9842-7}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/PihanDTPLBD15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/RagnoBPWPHPK15, author = {Rino Ragno and Flavio Ballante and Adele Pirolli and Richard B. Wickersham III and Alexandros Patsilinakos and St{\'{e}}phanie Hesse and Enrico Perspicace and Gilbert Kirsch}, title = {Vascular endothelial growth factor receptor-2 {(VEGFR-2)} inhibitors: development and validation of predictive 3-D {QSAR} models through extensive ligand- and structure-based approaches}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {8}, pages = {757--776}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9859-y}, doi = {10.1007/S10822-015-9859-Y}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/RagnoBPWPHPK15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/RoosHOPHGEN15, author = {Katarina Roos and Anders Hogner and Derek Ogg and Martin J. Packer and Eva Hansson and Kenneth L. Granberg and Emma Evertsson and Anneli Nordqvist}, title = {Predicting the relative binding affinity of mineralocorticoid receptor antagonists by density functional methods}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {12}, pages = {1109--1122}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9880-1}, doi = {10.1007/S10822-015-9880-1}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/RoosHOPHGEN15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SaezV15, author = {David Adrian Saez and Esteban V{\"{o}}hringer{-}Martinez}, title = {A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {10}, pages = {951--961}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9864-1}, doi = {10.1007/S10822-015-9864-1}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SaezV15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Sahlin15, author = {Ullrika Sahlin}, title = {Assessment of uncertainty in chemical models by Bayesian probabilities: Why, when, how?}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {7}, pages = {583--594}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9822-3}, doi = {10.1007/S10822-014-9822-3}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Sahlin15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SangeethaMA15, author = {Balasubramanian Sangeetha and Muthukumaran Rajagopalan and Amutha Ramaswamy}, title = {Structural dynamics of native and {V260E} mutant C-terminal domain of {HIV-1} integrase}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {4}, pages = {371--385}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9830-y}, doi = {10.1007/S10822-015-9830-Y}, timestamp = {Tue, 26 Dec 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/SangeethaMA15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SantoshiMSSSJLK15, author = {Seneha Santoshi and Naresh Kumar Manchukonda and Charu Suri and Manya Sharma and Balasubramanian Sridhar and Silja Joseph and Manu Lopus and Srinivas Kantevari and Iswar Baitharu and Pradeep Kumar Naik}, title = {Rational design of biaryl pharmacophore inserted noscapine derivatives as potent tubulin binding anticancer agents}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {3}, pages = {249--270}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9820-5}, doi = {10.1007/S10822-014-9820-5}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SantoshiMSSSJLK15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SarvagallaSKSLHHC15, author = {Sailu Sarvagalla and Vivek Kumar Singh and Yi{-}Yu Ke and Hui{-}Yi Shiao and Wen{-}Hsing Lin and Hsing{-}Pang Hsieh and John T. A. Hsu and Mohane Selvaraj Coumar}, title = {Identification of ligand efficient, fragment-like hits from an {HTS} library: structure-based virtual screening and docking investigations of 2H- and 3H-pyrazolo tautomers for Aurora kinase {A} selectivity}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {1}, pages = {89--100}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9807-2}, doi = {10.1007/S10822-014-9807-2}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SarvagallaSKSLHHC15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SchallerCDOHM15, author = {Andrea Schaller and Natalie K. Connors and Mirjana Dimitrijev Dwyer and Stefan A. Oelmeier and J{\"{u}}rgen Hubbuch and Anton P. J. Middelberg}, title = {Computational study of elements of stability of a four-helix bundle protein biosurfactant}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {1}, pages = {47--58}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9803-6}, doi = {10.1007/S10822-014-9803-6}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SchallerCDOHM15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SegallC15, author = {Matthew D. Segall and Edmund J. Champness}, title = {The challenges of making decisions using uncertain data}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {9}, pages = {809--816}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9855-2}, doi = {10.1007/S10822-015-9855-2}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SegallC15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SgrignaniNCG15, author = {Jacopo Sgrignani and Beatrice Novati and Giorgio Colombo and Giovanni Grazioso}, title = {Covalent docking of selected boron-based serine beta-lactamase inhibitors}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {5}, pages = {441--450}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9834-7}, doi = {10.1007/S10822-015-9834-7}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SgrignaniNCG15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SidorovGMVH15, author = {Pavel Sidorov and H{\'{e}}l{\'{e}}na A. Gaspar and Gilles Marcou and Alexandre Varnek and Dragos Horvath}, title = {Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {12}, pages = {1087--1108}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9882-z}, doi = {10.1007/S10822-015-9882-Z}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SidorovGMVH15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SitnikovZUVB15, author = {Gleb V. Sitnikov and Nelly I. Zhokhova and Yury A. Ustynyuk and Alexandre Varnek and Igor I. Baskin}, title = {Continuous indicator fields: a novel universal type of molecular fields}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {3}, pages = {233--247}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9818-z}, doi = {10.1007/S10822-014-9818-Z}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SitnikovZUVB15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SmithR15, author = {Jennifer M. Smith and Christopher N. Rowley}, title = {Automated computational screening of the thiol reactivity of substituted alkenes}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {8}, pages = {725--735}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9857-0}, doi = {10.1007/S10822-015-9857-0}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SmithR15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/TsujiSK15, author = {Motonori Tsuji and Koichi Shudo and Hiroyuki Kagechika}, title = {Docking simulations suggest that all-trans retinoic acid could bind to retinoid {X} receptors}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {10}, pages = {975--988}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9869-9}, doi = {10.1007/S10822-015-9869-9}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/TsujiSK15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/UnanYT15, author = {Hulya Unan and Ahmet Yildirim and Mustafa Tekpinar}, title = {Opening mechanism of adenylate kinase can vary according to selected molecular dynamics force field}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {7}, pages = {655--665}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9849-0}, doi = {10.1007/S10822-015-9849-0}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/UnanYT15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/VassJBPKT15, author = {M{\'{a}}rton Vass and Bal{\'{a}}zs J{\'{o}}j{\'{a}}rt and Ferenc Bog{\'{a}}r and G{\'{a}}bor Paragi and Gy{\"{o}}rgy M. Keser{\"{u}} and {\'{A}}kos Tarcsay}, title = {Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {12}, pages = {1137--1149}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9883-y}, doi = {10.1007/S10822-015-9883-Y}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/VassJBPKT15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ViscontiECE15, author = {Alessia Visconti and Giuseppe Ermondi and Giulia Caron and Roberto Esposito}, title = {Prediction and interpretation of the lipophilicity of small peptides}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {4}, pages = {361--370}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9829-4}, doi = {10.1007/S10822-015-9829-4}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/ViscontiECE15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/WaldmanFC15, author = {Marvin Waldman and Robert Fraczkiewicz and Robert D. Clark}, title = {Tales from the war on error: the art and science of curating {QSAR} data}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {9}, pages = {897--910}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9865-0}, doi = {10.1007/S10822-015-9865-0}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/WaldmanFC15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/WangC15, author = {Yeng{-}Tseng Wang and Lea{-}Yea Chuang}, title = {Insight into the modified Ibalizumab-human {CD4} receptor interactions: using a computational binding free energy approach}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {1}, pages = {69--78}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9805-4}, doi = {10.1007/S10822-014-9805-4}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/WangC15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/WangGKPJZL15, author = {Yu Wang and Yanzhi Guo and Qifan Kuang and Xuemei Pu and Yue Ji and Zhihang Zhang and Menglong Li}, title = {A comparative study of family-specific protein-ligand complex affinity prediction based on random forest approach}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {4}, pages = {349--360}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9827-y}, doi = {10.1007/S10822-014-9827-Y}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/WangGKPJZL15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Warr15, author = {Wendy A. Warr}, title = {App-etite for change}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {4}, pages = {297--303}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9824-1}, doi = {10.1007/S10822-014-9824-1}, timestamp = {Sat, 30 May 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Warr15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Warr15a, author = {Wendy A. Warr}, title = {Many InChIs and quite some feat}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {8}, pages = {681--694}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9854-3}, doi = {10.1007/S10822-015-9854-3}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Warr15a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/WatzigOSANEABEB15, author = {Hermann W{\"{a}}tzig and Imke Oltmann{-}Norden and Franziska Steinicke and Hassan A. Alhazmi and Markus Nachbar and Deia Abd El{-}Hady and Hassan M. Albishri and Knut Baumann and Thomas E. Exner and Frank M. Boeckler and Sami El Deeb}, title = {Data quality in drug discovery: the role of analytical performance in ligand binding assays}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {9}, pages = {847--865}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9851-6}, doi = {10.1007/S10822-015-9851-6}, timestamp = {Mon, 05 Feb 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/WatzigOSANEABEB15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/WiniwarterMJCLP15, author = {Susanne Winiwarter and Brian Middleton and Barry Jones and Paul Courtney and Bo Lindmark and Ken M. Page and Alan Clark and Claire Landqvist}, title = {Time dependent analysis of assay comparability: a novel approach to understand intra- and inter-site variability over time}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {9}, pages = {795--807}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9836-5}, doi = {10.1007/S10822-015-9836-5}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/WiniwarterMJCLP15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Wolf15, author = {Romain M. Wolf}, title = {Extracting ligands from receptors by reversed targeted molecular dynamics}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {11}, pages = {1025--1034}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9863-2}, doi = {10.1007/S10822-015-9863-2}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Wolf15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ZanithP15, author = {Caroline C. Zanith and Josefredo R. Pliego Jr.}, title = {Performance of the {SMD} and {SM8} models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {3}, pages = {217--224}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9814-3}, doi = {10.1007/S10822-014-9814-3}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/ZanithP15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ZhangG15, author = {Xueli Zhang and Xuedong Gong}, title = {A simple, fast and convenient new method for predicting the stability of nitro compounds}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {5}, pages = {471--483}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9837-4}, doi = {10.1007/S10822-015-9837-4}, timestamp = {Sat, 30 May 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/ZhangG15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ZhangVMB15, author = {Bijun Zhang and Martin Vogt and Gerald M. Maggiora and J{\"{u}}rgen Bajorath}, title = {Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {7}, pages = {595--608}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9852-5}, doi = {10.1007/S10822-015-9852-5}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/ZhangVMB15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ZhangVMB15a, author = {Bijun Zhang and Martin Vogt and Gerald M. Maggiora and J{\"{u}}rgen Bajorath}, title = {Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {10}, pages = {937--950}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9872-1}, doi = {10.1007/S10822-015-9872-1}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/ZhangVMB15a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ZhangVMB15b, author = {Bijun Zhang and Martin Vogt and Gerald M. Maggiora and J{\"{u}}rgen Bajorath}, title = {Erratum to: Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {11}, pages = {1071--1072}, year = {2015}, url = {https://doi.org/10.1007/s10822-015-9879-7}, doi = {10.1007/S10822-015-9879-7}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/ZhangVMB15b.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ZwierzynaVMB15, author = {Magdalena Zwierzyna and Martin Vogt and Gerald M. Maggiora and J{\"{u}}rgen Bajorath}, title = {Design and characterization of chemical space networks for different compound data sets}, journal = {J. Comput. Aided Mol. Des.}, volume = {29}, number = {2}, pages = {113--125}, year = {2015}, url = {https://doi.org/10.1007/s10822-014-9821-4}, doi = {10.1007/S10822-014-9821-4}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/ZwierzynaVMB15.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
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