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Journal of Computer-Aided Molecular Design|November 29, 2019
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculationsWilliam J Zamora, Silvana Pinheiro, Kilian German, et al.Journal of Computer-Aided Molecular Design|December 1, 2019
Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4Maria Kadukova, Vladimir Chupin, Sergei GrudininJournal of Computer-Aided Molecular Design|December 21, 2017
Atomistic computer simulations on multi-loaded PAMAM dendrimers: a comparison of amine- and hydroxyl-terminated dendrimersFarideh Badalkhani-Khamseh, Azadeh Ebrahim-Habibi, Nasser L HadipourJournal of Computer-Aided Molecular Design|January 2, 2020
Influence of feature rankers in the construction of molecular activity prediction modelsGonzalo Cerruela-García, José Pérez-Parra Toledano, Aída de Haro-García, et al.Journal of Computer-Aided Molecular Design|December 13, 2019
Dissecting the molecular recognition of dual lapatinib derivatives for EGFR/HER2Martiniano Bello, Concepción Guadarrama-García, Rolando Alberto Rodriguez-FonsecaJournal of Computer-Aided Molecular Design|February 16, 2018
Sparse QSAR modelling methods for therapeutic and regenerative medicineDavid A WinklerJournal of Computer-Aided Molecular Design|February 22, 2018
WhichP450: a multi-class categorical model to predict the major metabolising CYP450 isoform for a compoundPeter A Hunt, Matthew D Segall, Jonathan D TyzackJournal of Computer-Aided Molecular Design|January 5, 2002
Matching organic libraries with protein-substructuresR Preissner, A Goede, K Rother, et al.Journal of Computer-Aided Molecular Design|November 23, 2001
Conformational analysis of kainate in aqueous solution in relation to its binding to AMPA and kainic acid receptorsP A Nielsen, T LiljeforsJournal of Computer-Aided Molecular Design|April 6, 2001
A comparative molecular field analysis of cytochrome P450 2A5 and 2A6 inhibitorsA Poso, J Gynther, R JuvonenPageof 263