Automated de novo design with LUDI, minimizer, QSAR, and scoring functions: Development and validation of AutoLudi

COMP 59

Marguerita Lim-Wilby1, Jayashree Srinivasan2, Jurgen Koska1, André Krammer1, C. M. Venkatachalam1, and Marvin Waldman1. (1) Accelrys Inc, 9685 Scranton Rd, San Diego, CA 92121, (2) Consultant, La Jolla, CA 92037
Fundamental issues with de novo modifications of lead compounds include the presentation of results to chemists, incorporation of chemical sensibility, ADME-like properties, and other preferred properties, as well as the all-important prediction of affinity. We have integrated the de novo design engine, LUDI (Böhm, JCAMD 6:61 1992; Böhm, JCAMD 6:593 1992), with C2.Minimizer, C2.QSAR+, and C2.Descriptor+ to produce, in an automated fashion, either (1) novel inhibitors that are selected as survivors from improving generations of inhibitors, or (2) combinatorial enumeration of all derivatives of a given scaffold that satisfy user-selected rules. Both modes will be presented with validations and correlations to published experimental data.
 

Docking and Scoring
1:30 PM-4:20 PM, Monday, August 23, 2004 Pennsylvania Convention Center -- 109B, Oral

Division of Computers in Chemistry

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004