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Journal of Computer-Aided Molecular Design|October 26, 2014
In silico screening for Plasmodium falciparum enoyl-ACP reductase inhibitorsSteffen Lindert, Lorillee Tallorin, Quynh G Nguyen, et al.Journal of Computer-Aided Molecular Design|October 27, 2014
Identification of ligand efficient, fragment-like hits from an HTS library: structure-based virtual screening and docking investigations of 2H- and 3H-pyrazolo tautomers for Aurora kinase A selectivitySailu Sarvagalla, Vivek Kumar Singh, Yi-Yu Ke, et al.Journal of Computer-Aided Molecular Design|December 6, 2014
Euclidean chemical spaces from molecular fingerprints: Hamming distance and Hempel's ravensEric Martin, Eddie CaoJournal of Computer-Aided Molecular Design|November 27, 2014
Predicting targets of compounds against neurological diseases using cheminformatic methodologyKatarina Nikolic, Lazaros Mavridis, Oscar M Bautista-Aguilera, et al.Journal of Computer-Aided Molecular Design|November 28, 2014
Chemical and protein structural basis for biological crosstalk between PPARα and COX enzymesAnn E Cleves, Ajay N JainJournal of Computer-Aided Molecular Design|November 16, 2014
Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrileCaroline C Zanith, Josefredo R PliegoJournal of Computer-Aided Molecular Design|January 1, 1988
Future in biomolecular computationE WimmerJournal of Computer-Aided Molecular Design|January 15, 2020
A comparison of molecular representations for lipophilicity quantitative structure-property relationships with results from the SAMPL6 logP Prediction ChallengeRaymond Lui, Davy Guan, Slade MatthewsJournal of Computer-Aided Molecular Design|January 16, 2020
A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approachEvrim Arslan, Basak K Findik, Viktorya AviyenteJournal of Computer-Aided Molecular Design|January 18, 2020
Atomistic insight into sequence-directed DNA bending and minicircle formation propensity in the absence and presence of phased A-tractsAlberto Mills, Federico GagoPageof 263