Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures.

ABSTRACT: Pharmacophore modeling is a widely used strategy for finding new hit molecules. Since not all protein targets have available 3D structures, ligand-based approaches are still useful. Currently, there are just a few free ligand-based pharmacophore modeling tools, and these have a lot of restrictions, e.g., using a template molecule for alignment. We developed a new approach to 3D pharmacophore representation and matching which does not require pharmacophore alignment. This representation can be used to quickly find identical pharmacophores in a given set. Based on this representation, a 3D pharmacophore ligand-based modeling approach to search for pharmacophores which preferably match active compounds and do not match inactive ones was developed. The approach searches for 3D pharmacophore mo

SUBMITTER: Kutlushina A 

PROVIDER: S-EPMC6321403 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature