Combined approach using ligand efficiency, cross-docking, and antitarget hits for wild-type and drug-resistant Y181C HIV-1 reverse transcriptase

Journal of Chemical Information and Modeling

Volumn 51, Issue 10, 2011, Pages 2595-2611

  García Sosa, Alfonso T ^a   Sild, Sulev ^a   Takkis, Kalev ^a   Maran, Uko ^a  

^a UNIVERSITY OF TARTU   (Estonia)

Author keywords

[No Author keywords available]

Indexed keywords

BINDERS; BINDING ENERGY; COMPUTATIONAL CHEMISTRY; EFFICIENCY; LIGANDS; NUCLEIC ACIDS; PROTEINS;

AROMATIC SIDE CHAINS; BINDING EFFICIENCY; BINDING INTERACTION; HIV-1 REVERSE TRANSCRIPTASE; RESISTANT MUTANTS; REVERSE TRANSCRIPTASES; SAFETY CONSIDERATIONS; SPATIAL ARRANGEMENTS;

DRUG INTERACTIONS;

ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; CYTOCHROME P450; LIGAND; RNA DIRECTED DNA POLYMERASE; RNA DIRECTED DNA POLYMERASE INHIBITOR; WATER;

ANTIVIRAL RESISTANCE; AREA UNDER THE CURVE; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; DRUG EFFECT; ENZYMOLOGY; GENETICS; HUMAN; HUMAN IMMUNODEFICIENCY VIRUS 1; HYDROGEN BOND; METABOLISM; MUTATION; PROTEIN CONFORMATION; RECEIVER OPERATING CHARACTERISTIC; X RAY CRYSTALLOGRAPHY;

ANTI-HIV AGENTS; AREA UNDER CURVE; CRYSTALLOGRAPHY, X-RAY; CYTOCHROME P-450 ENZYME SYSTEM; DRUG DESIGN; DRUG RESISTANCE, VIRAL; HIV REVERSE TRANSCRIPTASE; HIV-1; HUMANS; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; MUTATION; PROTEIN CONFORMATION; REVERSE TRANSCRIPTASE INHIBITORS; ROC CURVE; WATER;

EID: 80054892853     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200203h     Document Type: Article

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