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Journal of Computer-Aided Molecular Design|May 11, 2011
Effect of training data size and noise level on support vector machines virtual screening of genotoxic compounds from large compound librariesPankaj Kumar, Xiaohua Ma, Xianghui Liu, et al.Journal of Computer-Aided Molecular Design|June 11, 2011
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical informationIurii Sushko, Sergii Novotarskyi, Robert Körner, et al.Journal of Computer-Aided Molecular Design|June 8, 2011
iScreen: world's first cloud-computing web server for virtual screening and de novo drug design based on TCM database@TaiwanTsung-Ying Tsai, Kai-Wei Chang, Calvin Yu-Chian ChenJournal of Computer-Aided Molecular Design|February 22, 2011
Modeling of the structure and interactions of the B. anthracis antitoxin, MoxX: deletion mutant studies highlight its modular structure and repressor functionNikita Chopra, Shivangi Agarwal, Shashikala Verma, et al.Journal of Computer-Aided Molecular Design|December 1, 1990
Molecular modeling studies on the urease active site and the enzyme-catalyzed urea hydrolysisR Medina, K MüllerJournal of Computer-Aided Molecular Design|October 12, 2010
Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salarConstanza Cárdenas, Axel Bidon-Chanal, Pablo Conejeros, et al.Journal of Computer-Aided Molecular Design|February 3, 2011
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitorsPetr Dobeš, Jindřich Fanfrlík, Jan Rezáč, et al.Journal of Computer-Aided Molecular Design|February 19, 2011
Towards a rational spacer design for bivalent inhibition of estrogen receptorAlexander Bujotzek, Min Shan, Rainer Haag, et al.Journal of Computer-Aided Molecular Design|June 22, 2010
Phosphorylation and ATP-binding induced conformational changes in the PrkC, Ser/Thr kinase from B. subtilisPaweł Gruszczyński, Michał Obuchowski, Rajmund KaźmierkiewiczJournal of Computer-Aided Molecular Design|July 13, 2010
An efficient synthesis of a rationally designed 1,5 disubstituted imidazole AT(1) angiotensin II receptor antagonist: reorientation of imidazole pharmacophore groups in losartan reserves high receptor affinity and confirms docking studiesGeorge Agelis, Panagiota Roumelioti, Amalia Resvani, et al.Pageof 263