Molecular representations in AI-driven drug discovery: a review and practical guide.

ABSTRACT: The technological advances of the past century, marked by the computer revolution and the advent of high-throughput screening technologies in drug discovery, opened the path to the computational analysis and visualization of bioactive molecules. For this purpose, it became necessary to represent molecules in a syntax that would be readable by computers and understandable by scientists of various fields. A large number of chemical representations have been developed over the years, their numerosity being due to the fast development of computers and the complexity of producing a representation that encompasses all structural and chemical characteristics. We present here some of the most popular electronic molecular and macromolecular representations used in drug discovery, many of which are

SUBMITTER: David L 

PROVIDER: S-EPMC7495975 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature