Molecular docking quantitative structure-activity relationship

Keywords Microtubule targeting agents, Molecular docking, Molecular modeling, Pharmacophore, Quantitative structure-activity relationships, Tubulin... 

Yoon KJ-P, Krull EJ, Morton CL, Bommann WG, Lee RE, Potter PM, Danks MK (2003) Activation of a camptothecin prodrug by specific carboxylesterases as predicted by quantitative structure-activity relationship and molecular docking studies. Mol Cancer Ther 2 1171-1181... 

Computed lipophilicity terms can be applied to structure—aaivity relationship studies. Here, the latest developments are the use of the molecular lipophilicity potential in three-dimensional quantitative structure—activity relationship (3D-QSAR) and docking studies. 

Combinatorial Chemistry Combinatorial Libraries Structure-Activity Analysis Combinatorics of Small Molecular Structures Competitive Molecular Field Analysis (CoM-FA) Drug Design Molecular Docking and Structure-based Design Quantitative Structure-Activity Relationships in Drug Design Quantitative Structure-Property Relationships (QSPR). 

Peng H, Wang T, Xie P et al (2007) Molecular docking and three-dimensional quantitative structure-activity relationship studies on the binding modes of herbicidal l-(substituted phenoxyacetoxy) alkylphosphonates to the El component of pyruvate dehydrogenase. J Agric Food Chem 55 1871-1880... 

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