Efficient molecular encoders for virtual screening

Abstract

Molecular representations encoding molecular structure information play critical roles in molecular virtual screening (VS). In order to improve VS performance, an abundance of molecular encoders have been developed and tested by various VS challenges. Combinational strategies were also used to improve the performance. Deep learning (DL)-based molecular encoders have attracted much attention for their automatic information extraction ability. In this review, we present an overview of two-dimensional-, three-dimensional-, and DL-based molecular encoders, summarize recent progress of VS using DL technologies, and propose a general framework of DL molecular encoder-based VS. Perspectives on the future directions of molecular representations and applications in the prediction of active compounds are also provided.

Keywords: Automatic information extraction; Deep learning; Molecular representation; Virtual screening.