Artificial Intelligence in Drug Discovery: Applications and Techniques

9 Jun 2021  ·  Jianyuan Deng, Zhibo Yang, Iwao Ojima, Dimitris Samaras, Fusheng Wang ·

Artificial intelligence (AI) has been transforming the practice of drug discovery in the past decade. Various AI techniques have been used in a wide range of applications, such as virtual screening and drug design. In this survey, we first give an overview on drug discovery and discuss related applications, which can be reduced to two major tasks, i.e., molecular property prediction and molecule generation. We then discuss common data resources, molecule representations and benchmark platforms. Furthermore, to summarize the progress of AI in drug discovery, we present the relevant AI techniques including model architectures and learning paradigms in the papers surveyed. We expect that this survey will serve as a guide for researchers who are interested in working at the interface of artificial intelligence and drug discovery. We also provide a GitHub repository (https://github.com/dengjianyuan/Survey_AI_Drug_Discovery) with the collection of papers and codes, if applicable, as a learning resource, which is regularly updated.

PDF Abstract

Datasets


Results from the Paper


  Submit results from this paper to get state-of-the-art GitHub badges and help the community compare results to other papers.

Methods


No methods listed for this paper. Add relevant methods here