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Journal of Computer-Aided Molecular Design|June 8, 2001
Identification of cylin-dependent kinase 1 inhibitors of a new chemical type by structure-based design and database searchingP Furet, T Meyer, P Mittl, et al.Journal of Computer-Aided Molecular Design|May 15, 2001
Differentiation of delta, mu, and kappa opioid receptor agonists based on pharmacophore development and computed physicochemical propertiesM Filizola, H O Villar, G H LoewJournal of Computer-Aided Molecular Design|May 15, 2001
An ab initio theoretical study of the stereoisomers of tetrahydrocannabinolsM J Huang, J LeszczynskiJournal of Computer-Aided Molecular Design|May 15, 2001
Substructure and whole molecule approaches for calculating log PR Mannhold, H van de WaterbeemdJournal of Computer-Aided Molecular Design|May 15, 2001
Thermodynamic aspects of hydrophobicity and biological QSARK H KimJournal of Computer-Aided Molecular Design|November 16, 2019
Nonparametric chemical descriptors for the calculation of ligand-biopolymer affinities with machine-learning scoring functionsEdelmiro Moman, Maria A Grishina, Vladimir A PotemkinJournal of Computer-Aided Molecular Design|November 14, 2019
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4Andrea Basciu, Panagiotis I Koukos, Giuliano Malloci, et al.Journal of Computer-Aided Molecular Design|November 21, 2019
Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptorsVijaya Kumar Hinge, Dipankar Roy, Andriy KovalenkoJournal of Computer-Aided Molecular Design|November 7, 2019
Dual-targeted hit identification using pharmacophore screeningGalyna P Volynets, Sergiy A Starosyla, Mariia Yu Rybak, et al.Journal of Computer-Aided Molecular Design|December 14, 2019
A noncanonical binding site of linezolid revealed via molecular dynamics simulationsG I Makarov, T M MakarovaPageof 265