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Three‐dimensional Quantitative Structure–activity Relationship Modeling of γ‐Secretase Inhibitors using Molecular Field Analysis
Author(s) -
Sammi Tarnvir,
Silakari Om,
Ravikumar Muttineni
Publication year - 2008
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2007.00622.x
Subject(s) - molecular model , quantitative structure–activity relationship , partial least squares regression , chemistry , computational biology , biological system , stereochemistry , mathematics , biology , statistics
Three‐dimensional quantitative structure–activity relationship analysis of a set of 79 analogs of γ‐secretase inhibitors was performed by molecular field analysis with genetic partial least squares method to investigate the substitutional requirements to derive a predictive model and for the favorable receptor–drug interaction that may be used for the designing of a novel γ‐secretase inhibitors. The developed molecular field analysis model has a good fit, with r 2 value of 0.952 and cross‐validated coefficient, r 2 cv , value of 0.931. Predictive ability of the developed model was further assessed using test set of 19 compounds and r 2 pred was found to be 0.665.