PLS-based quantitative structure-activity relationship for substituted benzamides of clebopride type. Application of experimental design in drug design.
The advantageous approach of using an experimentally designed training set as the basis for establishing a quantitative structure-activity relationship with good predictive capability is described. The training set was selected from a fractional factorial design scheme based on a principal component description of physico-chemical parameters of aromatic substituents. The derived model successfully predicts the activities of additional substituted benzamides of 6-methoxy-N-(4-piperidyl)salicylamide type. The major influence on activity of the 3-substituent is demonstrated.
Norinder
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U
Astra Arcus AB, Södertälje, Sweden.
Högberg
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T
D001549:Benzamides / Q000737:chemistry*; D015195:Drug Design; D016018:Least-Squares Analysis; D012044:Regression Analysis; D012107:Research Design; D013329:Structure-Activity Relationship
D001549:Benzamides; C014417:clebopride