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Journal of Computer-Aided Molecular Design|May 4, 2005
Comparison of substructural epitopes in enzyme active sites using self-organizing mapsKatrin Kupas, Alfred Ultsch, Gerhard KlebeJournal of Computer-Aided Molecular Design|May 4, 2005
Conformational analysis of methylphenidate: comparison of molecular orbital and molecular mechanics methodsKathleen M Gilbert, William J Skawinski, Milind Misra, et al.Journal of Computer-Aided Molecular Design|August 2, 2005
Molecular design of two sterol 14alpha-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazoleBernd Rupp, Stephan Raub, Christel Marian, et al.Journal of Computer-Aided Molecular Design|January 26, 2007
Modeling chemical reactions for drug designJohann GasteigerJournal of Computer-Aided Molecular Design|January 6, 2007
Evaluation of machine-learning methods for ligand-based virtual screeningBeining Chen, Robert F Harrison, George Papadatos, et al.Journal of Computer-Aided Molecular Design|October 21, 2006
Development and application of hybrid structure based method for efficient screening of ligands binding to G-protein coupled receptorsSandhya Kortagere, William J WelshJournal of Computer-Aided Molecular Design|April 20, 2006
Development of small molecules designed to modulate protein-protein interactionsYe Che, Bernard R Brooks, Garland R MarshallJournal of Computer-Aided Molecular Design|December 3, 2022
DeepCubist: Molecular Generator for Designing Peptidomimetics based on Complex three-dimensional scaffoldsKohei Umedera, Atsushi Yoshimori, Hengwei Chen, et al.Journal of Computer-Aided Molecular Design|November 18, 2019
MathDL: mathematical deep learning for D3R Grand Challenge 4Duc Duy Nguyen, Kaifu Gao, Menglun Wang, et al.Journal of Computer-Aided Molecular Design|November 21, 2019
Use of molecular dynamics fingerprints (MDFPs) in SAMPL6 octanol-water log P blind challengeShuzhe Wang, Sereina RinikerPageof 265