Automated molecule editing in molecular design Peter W. KennyCarlos A. MontanariGeraldo Rodrigues Sartori Perspective 04 September 2013 Pages: 655 - 664
Systematic mining of analog series with related core structures in multi-target activity space Disha Gupta-OstermannYe HuJürgen Bajorath OriginalPaper 24 August 2013 Pages: 665 - 674
Estimation of the size of drug-like chemical space based on GDB-17 data P. G. PolishchukT. I. MadzhidovA. Varnek OriginalPaper 21 August 2013 Pages: 675 - 679
Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint Sedat KarabulutHilmi NamliJerzy Leszczynski OriginalPaper 07 August 2013 Pages: 681 - 688
Discover binding pathways using the sliding binding-box docking approach: application to binding pathways of oseltamivir to avian influenza H5N1 neuraminidase Diem-Trang T. TranLy T. LeThanh N. Truong OriginalPaper 24 August 2013 Pages: 689 - 695
Combining fragment homology modeling with molecular dynamics aims at prediction of Ca2+ binding sites in CaBPs ChunLi PangTianGuang CaoYong Zhan OriginalPaper 10 August 2013 Pages: 697 - 705
Experimental versus predicted affinities for ligand binding to estrogen receptor: iterative selection and rescoring of docked poses systematically improves the correlation James S. WrightJames M. AndersonJohn A. Katzenellenbogen OriginalPaper 24 August 2013 Pages: 707 - 721
Molecular dynamics simulation and linear interaction energy study of d-Glu-based inhibitors of the MurD ligase Andrej PerdihGerhard WolberTom Solmajer OriginalPaper 30 August 2013 Pages: 723 - 738
Human farnesyl pyrophosphate synthase inhibition by nitrogen bisphosphonates: a 3D-QSAR study David FernándezJoaquín Ortega-CastroJuan Frau OriginalPaper 24 August 2013 Pages: 739 - 754