SYSTEMS AND METHODS OF DESIGNING CHEMICAL LIBRARIES FOR ALLOSTERIC MODULATOR DISCOVERY

摘要

Methods and systems are provided for designing an allosteric modulator library begin with identifying a plurality of different allosteric sites on a plurality of different proteins. Biophysical information for each of the allosteric sites is recorded and structural, charge and other chemical properties at each of the allosteric sites are calculated. The biophysical information and calculated properties are analyzed to create a set of functional groups distribution in allosteric modulators. Using this information, existing chemical libraries and fragment libraries are screened for compounds that strongly interact with the set of residues in the allosteric sites. From that, a plurality of new chemical compounds are generated, evaluated and stored in a chemical library that is optimized for allosteric modulator discovery.