Machine learning and molecular simulation based methods for enhancing binding and activity prediction

Systems and methods for molecular simulation in accordance with embodiments of the invention are illustrated. One embodiment includes a method for predicting a relationship between a ligand and a receptor. The method includes steps for identifying a plurality of conformations of a receptor, computin...

Ausführliche Beschreibung

Bibliographische Detailangaben

Hauptverfasser:	FEINBERG, Evan Nathaniel, PANDE, Vijay Satyanand
Format:	Patent
Sprache:	eng
Schlagworte:	INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES MEASURING PHYSICS TESTING
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