LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds.

ABSTRACT: Target prediction is a crucial step in modern drug discovery. However, existing experimental approaches to target prediction are time-consuming and costly. Here, we introduce LigTMap, an online server with a fully automated workflow that can identify protein targets of chemical compounds among 17 classes of therapeutic proteins extracted from the PDBbind database. It combines ligand similarity search with docking and binding similarity analysis to predict putative targets. In the validation experiment of 1251 compounds, targets were successfully predicted for more than 70% of the compounds within the top-10 list. The performance of LigTMap is comparable to the current best servers SwissTargetPrediction and SEA. When testing with our newly compiled compounds from recent literature, we get i

SUBMITTER: Shaikh F 

PROVIDER: S-EPMC8194164 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature