DrugMGR: a deep bioactive molecule binding method to identify compounds targeting proteins.

ABSTRACT:

Motivation

Understanding the intermolecular interactions of ligand-target pairs is key to guiding the optimization of drug research on cancers, which can greatly mitigate overburden workloads for wet labs. Several improved computational methods have been introduced and exhibit promising performance for these identification tasks, but some pitfalls restrict their practical applications: (i) first, existing methods do not sufficiently consider how multigranular molecule representations influence interaction patterns between proteins and compounds; and (ii) second, existing methods seldom explicitly model the binding sites when an interaction occurs to enable better prediction and interpretation, which may lead to unexpected obstacles to biological researchers.

Results

To addre

SUBMITTER: Li X 

PROVIDER: S-EPMC11015954 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature