De novo Molecular Design based on Deep Learning

Abstract

Chemoinformatics research involves the application of computer and information systems to problems in the field of chemistry. Molecular design strategies are integral to therapeutic progress in drug discovery. Computational approaches for de novo molecular design have been developed over the past three decades and, recently, thanks in part to advances in machine learning(ML) and artificial intelligence(AI), the drug discovery field has gained practical experience. Here, we explore the capability of deep learning to generate synthetically similar molecules with drug-like properties