Correlation of Dynamic Molecular Shape With Activity

Period of Performance: 03/01/1987 - 02/29/1988


Phase 2 SBIR

Recipient Firm

Tripos, Inc.
Saint Louis, MO 63144
Principal Investigator


Improvements in correlating biological activity with its most important determinant, molecular shape, should improve the efficiency of drug discovery. In Phase I, a particularly promising method of shape correlation (3D-QSAR), known as DYLOMMS, has been implemented and enhanced. In Phase II, this method would be compared with the two other leading approaches to 3D-QSAR, a representative "shape-difference" method, and the distance geometry approach, by comparing their correlative and predictive power when applied to five series of compounds. At the same time, all three methods would be embodied in a software product for shape correlation, tentatively named MOLYL. Study of the published results of Phase II would help a user of this software product to select the method best suited to his own SAR problem. A second objective of Phase II is to develop approaches for mapping molecular shape representations back into molecular structures, either by generating structures de novo, or by searching a molecular data base for compounds fit by a molecular shape description.