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Journal of Computational Chemistry|February 23, 2023
Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA methodYuchen Sun, Tingjun Hou, Xibing He, et al.The Journal of Physical Chemistry. B|March 12, 2011
Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizabilityJunmei Wang, Piotr Cieplak, Jie Li, et al.Journal of Cheminformatics|November 2, 2012
A rule-based algorithm for automatic bond type perceptionQian Zhang, Wei Zhang, Youyong Li, et al.Journal of Chemical Information and Modeling|June 16, 2007
Development of reliable aqueous solubility models and their application in druglike analysisJunmei Wang, George Krudy, Tingjun Hou, et al.Journal of Chemical Information and Modeling|May 8, 2012
ADMET evaluation in drug discovery. 11. PharmacoKinetics Knowledge Base (PKKB): a comprehensive database of pharmacokinetic and toxic properties for drugsDongyue Cao, Junmei Wang, Rui Zhou, et al.Advanced Drug Delivery Reviews|February 11, 2015
The application of in silico drug-likeness predictions in pharmaceutical researchSheng Tian, Junmei Wang, Youyong Li, et al.Journal of Computational Chemistry|February 22, 2023
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA methodYuchen Sun, Xibing He, Tingjun Hou, et al.Molecular Pharmaceutics|March 3, 2012
ADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockageSichao Wang, Youyong Li, Junmei Wang, et al.Journal of Chemical Information and Modeling|June 18, 2013
Modeling compound-target interaction network of traditional Chinese medicines for type II diabetes mellitus: insight for polypharmacology and drug designSheng Tian, Youyong Li, Dan Li, et al.Journal of Cheminformatics|November 28, 2012
Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicinesMingyun Shen, Sheng Tian, Youyong Li, et al.Pageof 83