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Journal of Computer-Aided Molecular Design|November 4, 2005
Reverse engineering chemical structures from molecular descriptors: how many solutions?Jean-Loup Faulon, W Michael Brown, Shawn MartinJournal of Computer-Aided Molecular Design|November 18, 2005
Surrogate docking: structure-based virtual screening at high throughput speedSukjoon Yoon, Andrew Smellie, David Hartsough, et al.Journal of Computer-Aided Molecular Design|December 7, 2005
The centroidal algorithm in molecular similarity and diversity calculations on confidential datasetsSergey Trepalin, Nikolay OsadchiyJournal of Computer-Aided Molecular Design|December 6, 2005
Can topological indices transmit information on properties but not on structures?Alexandru T BalabanJournal of Computer-Aided Molecular Design|October 19, 2005
Design of ligand binding to an engineered protein cavity using virtual screening and thermal up-shift evaluationClaudia Machicado, Jon López-Llano, Santiago Cuesta-López, et al.Journal of Computer-Aided Molecular Design|August 1, 1992
Applications of rule-induction in the derivation of quantitative structure-activity relationshipsM A-Razzak, R C GlenJournal of Computer-Aided Molecular Design|August 1, 1992
Automated site-directed drug design: searches of the Cambridge Structural Database for bond lengths in molecular fragments to be used for automated structure assemblyP L Chau, P M DeanJournal of Computer-Aided Molecular Design|September 29, 2000
3D-QSAR using 'multiconformer' alignment: the use of HASL in the analysis of 5-HT1A thienopyrimidinone ligandsS Guccione, A M Doweyko, H Chen, et al.Journal of Computer-Aided Molecular Design|September 29, 2000
Hydration of beta-cyclodextrin: a molecular dynamics simulation studyR G Winkler, S Fioravanti, G Ciccotti, et al.Journal of Computer-Aided Molecular Design|March 7, 2000
Evaluation of the EVA descriptor for QSAR studies: 3. The use of a genetic algorithm to search for models with enhanced predictive properties (EVA_GA)D B Turner, P WillettPageof 263