|R.D. Clark, D.S. Baker, L. Akella, and F. Soltanshahi. Research, Tripos, Inc, 1699 South Hanley Road, St. Louis, MO 63144|
|OptDesign is an extension of optimizable k-dissimilarity(OptiSim)selection that supports efficient construction of multiblock and sparse combinatorial libraries. At the method's heart is evaluation of a series of small reactant subsamples drawn alternately from each reagent pool, with the "best" candidate drawn from the subsample chosen at each iteration. When the criterion for "best" is structural dissimilarity with respect to products selected at preceding iterations, the libraries produced are diverse and representative. An additional, reagent-based objective function can be accommodated by biasing the selection of reagents for inclusion in the subsample - by reagent cost, for example. Here we describe a more generalized approach for incorporating other product-based criteria for what consitutes "best" that complement structural diversity. In particular, CombiFlexX will be used to create a structurally diverse combinatorial library likely to exhibit an interesting pattern of binding affinity toward a selected target protein.|
Computational Chemistry in Drug Discovery: Are High Information Content Calculations Better than Low Information Content Calculations?
8:00 AM-11:40 AM, Monday, September 8, 2003 Javits Convention Center -- 1E04, Oral