Similarity-Based Virtual Screen Using Enhanced Siamese Multi-Layer Perceptron.

ABSTRACT: Traditional drug development is a slow and costly process that leads to the production of new drugs. Virtual screening (VS) is a computational procedure that measures the similarity of molecules as one of its primary tasks. Many techniques for capturing the biological similarity between a test compound and a known target ligand have been established in ligand-based virtual screens (LBVSs). However, despite the good performances of the above methods compared to their predecessors, especially when dealing with molecules that have structurally homogenous active elements, they are not satisfied when dealing with molecules that are structurally heterogeneous. The main aim of this study is to improve the performance of similarity searching, especially with molecules that are structurally heterog

SUBMITTER: Altalib MK 

PROVIDER: S-EPMC8588560 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature