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Journal of Computer-Aided Molecular Design|October 5, 2002
3D QSAR (COMFA) of a series of potent and highly selective VLA-4 antagonistsJuswinder Singh, Herman van Vlijmen, Wen-Chemg Lee, et al.Journal of Computer-Aided Molecular Design|October 5, 2002
Computational study of the catalytic domain of human neutrophil collagenase. specific role of the S3 and S'3 subsites in the interaction with a phosphonate inhibitorMassimiliano Aschi, Danilo Roccatano, Alfredo Di Nola, et al.Journal of Computer-Aided Molecular Design|August 6, 2002
Structure-based combinatorial library design: discovery of non-peptidic inhibitors of caspases 3 and 8M S Head, M D Ryan, D Lee, et al.Journal of Computer-Aided Molecular Design|December 1, 1992
AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solutionC J Cramer, D G TruhlarJournal of Computer-Aided Molecular Design|August 21, 2003
Fast 3D molecular superposition and similarity search in databases of flexible moleculesAndreas Krämer, Hans W Horn, Julia E RiceJournal of Computer-Aided Molecular Design|June 27, 2003
AstexViewer: a visualisation aid for structure-based drug designMichael J HartshornJournal of Computer-Aided Molecular Design|June 27, 2003
On the molecular interaction between lactoferrin and the dye Red HE-3b. A novel approach for docking a charged and highly flexible molecule to protein surfacesMariano Grasselli, Osvaldo Cascone, F Birger Anspach, et al.Journal of Computer-Aided Molecular Design|June 27, 2003
A model of the human M2 muscarinic acetylcholine receptorKirstin Jöhren, Hans-Dieter HöltjeJournal of Computer-Aided Molecular Design|June 27, 2003
Key issues in the computational simulation of GPCR function: representation of loop domainsE L Mehler, X Periole, S A Hassan, et al.Journal of Computer-Aided Molecular Design|November 16, 2019
Exploring fragment-based target-specific ranking protocol with machine learning on cathepsin SYuwei Yang, Jianing Lu, Chao Yang, et al.Pageof 263