Chris L. Waller

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We have developed a novel method for molecular diversity sampling called SAGE (simulated annealing guided evaluation of molecular diversity). Compounds in chemical databases or virtual combinatorial libraries are conventionally represented as points in multidimensional descriptor space. The SAGE algorithm selects a desired number of optimally diverse points(More)
The three-dimensional quantitative structure-activity relationship (QSAR) technique of comparative molecular field analysis (CoMFA) has demonstrated the ability to provide accurate predictions for diverse chemical compounds when trained with molecules of diverse chemical type. Although predictive, the derivation and utilization of models of this type are(More)
Comparative molecular field analysis (CoMFA), a three-dimensional quantitative structure-activity relationship (3D-QSAR) technique, has proven to be a valuable tool in the field of rational drug design. In its native form, CoMFA utilizes a pseudoreceptor, in the form of a regularly spaced lattice of probe atoms, to characterize the steric and electrostatic(More)
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