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Journal of Computer-Aided Molecular Design|March 22, 2022
RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topologyBenjamin Ries, Salomé Rieder, Clemens Rhiner, et al.Journal of Computer-Aided Molecular Design|September 22, 2021
Comparing classification models-a practical tutorialW Patrick WaltersJournal of Computer-Aided Molecular Design|September 13, 2018
Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculationsLudovic Chaput, Edithe Selwa, Eddy Elisée, et al.Journal of Computer-Aided Molecular Design|March 24, 1999
Comparative molecular similarity index analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial librariesG Klebe, U AbrahamJournal of Computer-Aided Molecular Design|May 18, 2000
Mixed QM/MM molecular electrostatic potentialsB Hernández, F J Luque, M OrozcoJournal of Computer-Aided Molecular Design|May 18, 2000
Conformational analysis of a farnesyltransferase peptide inhibitor, CVIML CarlacciJournal of Computer-Aided Molecular Design|March 18, 2000
Conformational preferences of the potent dopamine reuptake blocker BTCP and its analogs and their incorporation into a pharmacophore modelM Froimowitz, K M Wu, J Rodrigo, et al.Journal of Computer-Aided Molecular Design|March 18, 2000
Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2)R García-Nieto, C Pérez, F GagoJournal of Computer-Aided Molecular Design|March 18, 2000
Design of dimerization inhibitors of HIV-1 aspartic proteinase: a computer-based combinatorial approachA Caflisch, H J Schramm, M KarplusJournal of Computer-Aided Molecular Design|March 18, 2000
Homology model directed alignment selection for comparative molecular field analysis: application to photosystem II inhibitorsM Jalaie, J A EricksonPageof 264