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Pharmaceutical Research|August 5, 2010
Chemical space: missing pieces in cheminformaticsSean Ekins, Rishi R Gupta, Eric Gifford, et al.Journal of Medicinal Chemistry|April 8, 2020
Molecule Property Analyses of Active Compounds for Mycobacterium tuberculosisVadim Makarov, Elena Salina, Robert C Reynolds, et al.Molecular Pharmaceutics|May 19, 2020
Comparing Machine Learning Algorithms for Predicting Drug-Induced Liver Injury (DILI)Eni Minerali, Daniel H Foil, Kimberley M Zorn, et al.Drug Metabolism and Disposition: the Biological Fate of Chemicals|September 3, 2025
DDI-CYP: Metabolism ensemble models for drug-drug interaction predictionsJason T Wong, Joshua S Harris, Thomas R Lane, et al.Drug Discovery Today|February 24, 2009
Novel web-based tools combining chemistry informatics, biology and social networks for drug discoveryMoses Hohman, Kellan Gregory, Kelly Chibale, et al.Drug Metabolism and Disposition: the Biological Fate of Chemicals|September 26, 2006
Rapid identification of P-glycoprotein substrates and inhibitorsCheng Chang, Praveen M Bahadduri, James E Polli, et al.ACS Omega|October 28, 2020
Machine Learning for Discovery of GSK3β InhibitorsPatricia A Vignaux, Eni Minerali, Daniel H Foil, et al.ACS Omega|July 21, 2020
Pruned Machine Learning Models to Predict Aqueous SolubilityAlexander L Perryman, Daigo Inoyama, Jimmy S Patel, et al.Drug Metabolism and Disposition: the Biological Fate of Chemicals|November 12, 2010
Identification and validation of novel human pregnane X receptor activators among prescribed drugs via ligand-based virtual screeningYongmei Pan, Linhao Li, Gregory Kim, et al.European Journal of Medicinal Chemistry|November 21, 2020
Dispirotripiperazine-core compounds, their biological activity with a focus on broad antiviral property, and perspectives in drug design (mini-review)Anna Egorova, Elke Bogner, Elena Novoselova, et al.Pageof 37