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Journal of Computer-Aided Molecular Design|July 17, 2021
Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challengeEelke B Lenselink, Pieter F W StoutenJournal of Computer-Aided Molecular Design|July 19, 2021
SAMPL7 physical property prediction from EC-RISM theoryNicolas Tielker, Stefan Güssregen, Stefan M KastJournal of Computer-Aided Molecular Design|May 21, 2022
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approachesPhillip S Hudson, Félix Aviat, Rubén Meana-Pañeda, et al.Journal of Computer-Aided Molecular Design|May 9, 2022
RDPSOVina: the random drift particle swarm optimization for protein-ligand dockingJinxing Li, Chao Li, Jun Sun, et al.Journal of Computer-Aided Molecular Design|July 1, 1997
Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General applicationD B Turner, P Willett, A M Ferguson, et al.Journal of Computer-Aided Molecular Design|December 31, 1997
Diverse binding site structures revealed in homology models of polyreactive immunoglobulinsP A Ramsland, L W Guddat, A B Edmundson, et al.Journal of Computer-Aided Molecular Design|December 31, 1997
The orientation of N-H...O=C and N-H...N hydrogen bonds in biological systems: how good is a point charge as a model for a hydrogen bonding atom?R P Apaya, M Bondí, S L PriceJournal of Computer-Aided Molecular Design|April 1, 1992
The probable conformation of substrates recognized by dipeptidyl-peptidase IV and some aspects of the catalytic mechanism derived from theoretical investigationsW Brandt, T Lehmann, T Hofmann, et al.Journal of Computer-Aided Molecular Design|June 1, 1992
Structural changes by sulfoxidation of phenothiazine drugsS G Dahl, P A Kollman, S N Rao, et al.Journal of Computer-Aided Molecular Design|August 1, 1992
Conformational behaviour and molecular similarity of some beta 1-adrenergic ligandsP Fantucci, E Mattioli, A M Villa, et al.Pageof 263