2011
Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents
Bollini M, Domaoal RA, Thakur VV, Gallardo-Macias R, Spasov KA, Anderson KS, Jorgensen WL. Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents. Journal Of Medicinal Chemistry 2011, 54: 8582-8591. PMID: 22081993, PMCID: PMC3258498, DOI: 10.1021/jm201134m.Peer-Reviewed Original ResearchMeSH KeywordsAnti-HIV AgentsCatecholsComputer SimulationEthersHIV Reverse TranscriptaseHIV-1HumansModels, MolecularMolecular StructureProtein BindingQuantitative Structure-Activity RelationshipReverse Transcriptase InhibitorsStereoisomerismT-Lymphocytes
2007
From Docking False-Positive to Active Anti-HIV Agent
Barreiro G, Kim JT, Guimarães CR, Bailey CM, Domaoal RA, Wang L, Anderson KS, Jorgensen WL. From Docking False-Positive to Active Anti-HIV Agent. Journal Of Medicinal Chemistry 2007, 50: 5324-5329. PMID: 17918923, PMCID: PMC2575345, DOI: 10.1021/jm070683u.Peer-Reviewed Original ResearchMeSH KeywordsAnti-HIV AgentsCell LineDatabases, FactualHIV Reverse TranscriptaseHIV-1HumansLigandsModels, MolecularMolecular ConformationOxadiazolesQuantitative Structure-Activity RelationshipReverse Transcriptase InhibitorsThermodynamics