Expanding FTMap for Fragment-Based Identification of Pharmacophore Regions in Ligand Binding Sites.

ABSTRACT: The knowledge of ligand binding hot spots and of the important interactions within such hot spots is crucial for the design of lead compounds in the early stages of structure-based drug discovery. The computational solvent mapping server FTMap can reliably identify binding hot spots as consensus clusters, free energy minima that bind a variety of organic probe molecules. However, in its current implementation, FTMap provides limited information on regions within the hot spots that tend to interact with specific pharmacophoric features of potential ligands. E-FTMap is a new server that expands on the original FTMap protocol. E-FTMap uses 119 organic probes, rather than the 16 in the original FTMap, to exhaustively map binding sites, and identifies pharmacophore features as atomic consensus

SUBMITTER: Khan O 

PROVIDER: S-EPMC11694573 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature