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Journal of Computer-Aided Molecular Design|July 17, 2012
AtlasCBS: a web server to map and explore chemico-biological spaceAlvaro Cortés-Cabrera, Antonio Morreale, Federico Gago, et al.Journal of Computer-Aided Molecular Design|September 1, 1990
Molecular modelling of poly(aryl ether ketones). I. Aryl..aryl interactions in crystal structuresR J Abraham, I S HaworthJournal of Computer-Aided Molecular Design|September 28, 1998
The application of three approximate free energy calculations methods to structure based ligand design: trypsin and its complex with inhibitorsR J Radmer, P A KollmanJournal of Computer-Aided Molecular Design|September 28, 1998
Structure-based design of ligands for protein basic domains: application to the HIV-1 Tat proteinA V Filikov, T L JamesJournal of Computer-Aided Molecular Design|February 11, 2015
Models of protein-ligand crystal structures: trust, but verifyMarc C Deller, Bernhard RuppJournal of Computer-Aided Molecular Design|March 2, 2015
BEDAM binding free energy predictions for the SAMPL4 octa-acid host challengeEmilio Gallicchio, Haoyuan Chen, He Chen, et al.Journal of Computer-Aided Molecular Design|April 15, 2022
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-predictionHarold Grosjean, Mehtap Işık, Anthony Aimon, et al.Journal of Computer-Aided Molecular Design|August 8, 2018
Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling methodKyungreem Han, Phillip S Hudson, Michael R Jones, et al.Journal of Computer-Aided Molecular Design|August 18, 2018
Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand ChallengesDuc Duy Nguyen, Zixuan Cang, Kedi Wu, et al.Journal of Computer-Aided Molecular Design|October 12, 2012
A new fingerprint to predict nonribosomal peptides activityAmmar Abdo, Ségolène Caboche, Valérie Leclère, et al.Pageof 265