Artificial Intelligence Platform for Molecular Targeted Therapy


In the era of big biomedical data, there are many ways in which artificial intelligence (AI) is likely to broaden the technological base of the pharmaceutical industry. Cheminformatic applications of AI involving the parsing of chemical space are already being implemented to infer compound properties and activity. By contrast, dynamic aspects of the design of drug/target interfaces have received little attention due to the inherent difficulties in dealing with physical phenomena that often do not conform to simplifying views. This book focuses precisely on dynamic drug/target interfaces and argues that the true game change in pharmaceutical discovery will come as AI is enabled to solve core problems in molecular biophysics that are intimately related to rational drug design and drug discovery. Here are a few examples to convey the flavor of our quest: How do we therapeutically impair a dysfunctional protein with unknown structure or regulation but known to be a culprit of disease?