Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening.

ABSTRACT:

Background

Structure-based drug repositioning has emerged as a promising alternative to conventional drug development. Regardless of the many success stories reported over the past years and the novel breakthroughs on the AI-based system AlphaFold for structure prediction, the availability of structural data for protein-drug complexes remains very limited. Whereas the chemical libraries contain millions of drug compounds, the vast majority of them do not have structures to crystallized targets,and it is, therefore, impossible to characterize their binding to targets from a structural view. However, the concept of building blocks offers a novel perspective on the structural problem. A drug compound is considered a complex of small chemical blocks or fragments, which confer the relev

SUBMITTER: Adasme MF 

PROVIDER: S-EPMC8922937 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature