SYSTEM AND METHOD FOR STRUCTURE-BASED DRUG DESIGN THAT INCLUDES ACCURATE PREDICTION OF BINDING FREE ENERGY

摘要

A system and method for providing improved de novo structure based drug design that include a method for more accurately predicting binding free energy. The system and method use a coarse graining model with corresponding knowledge based potential data to grow candidate molecules or ligands (108). In light of the present invention using the coarse graining model, the novel growth method (108) of the present invention uses a metropolis Monte Carlo selection process (218) which result in a low energy structure that is not necessarily the lowest energy structure, yet a better candidate (110) can result.