TAIGET: A small-molecule target identification and annotation web server.

ABSTRACT: Background: Accurate target identification of small molecules and downstream target annotation are important in pharmaceutical research and drug development. Methods: We present TAIGET, a friendly and easy to operate graphical web interface, which consists of a docking module based on AutoDock Vina and LeDock, a target screen module based on a Bayesian-Gaussian mixture model (BGMM), and a target annotation module derived from >14,000 cancer-related literature works. Results: TAIGET produces binding poses by selecting ≤5 proteins at a time from the UniProt ID-PDB network and submitting ≤3 ligands at a time with the SMILES format. Once the identification process of binding poses is complete, TAIGET then screens potential targets based on the BGMM. In addition, three medi

SUBMITTER: Wei X 

PROVIDER: S-EPMC9465370 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature