Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors - Poongavanam, Vasanthanathan; Haider, Norbert; Ecker, Gerhard F. (Bioorganic & medicinal chemistry, 2012)
Keywords: ADMET; Algorithms; antagonists & inhibitors; Association rule; ATP Binding Cassette Transporter, Subfamily B, Member 1; ATP Binding Cassette Transporter, Subfamily B, Member 1 - antagonists & inhibitors; ATP Binding Cassette Transporter, Subfamily B, Member 1 - chemistry; ATP Binding Cassette Transporter, Subfamily B, Member 1 - metabolism; chemistry; Computational Biology; Databases, Pharmaceutical; Drug Substitution; drugs; Fingerprint; In silico; Indexing in process; Machine learning methods; metabolism; Models, Molecular; Molecular Structure; multiple drug resistance; P-glycoprotein; pharmacokinetics; prediction; support vector machines; therapeutics; P-glycoprotein; In silico; Fingerprint; Association rule; ADMET; Machine learning methods