Computational method for drug discovery and receptor design

摘要

The present invention provides a method of predicting the mutual affinity of two molecules for each other in solution, by computing the configuration integrals of the free molecules and their bound complex as sums over local energy wells. The invention makes accurate calculations computationally tractable for a range of molecular systems by several means, including restraining the conformations of selected molecular components, and using a single conformation representative of an energy well to correct an efficient but less accurate energy model toward a slower but more accurate model.