We are pleased to announce that during 2020/2021 DesertSci has created the research tool LIGEX.
LIGEX is research software for very fast searching 3D small molecule
databases based on ligand atom types and ligand atom-atom distances.
LIGEX enables the searching of any 3D small molecule dataset. This includes experimental crystal structure data, for example COD (Crystallographic Open Database) and ligands from the PDB (Protein Data Bank), compound sets from chemical suppliers and also, virtual datasets.
LIGEX is an important new tool for:
- finding new ligand candidates for lead discovery, eg, using database searching following automated docking of a protein substrate or transition state mimic
- finding new ligand substituents for lead optimisation, eg, starting from the x-ray structure of a protein-ligand complex
- providing new templates for scaffold hopping, eg, using x-ray structure of the current development candidate to define search queries; and
- matching existing drugs, with well understood toxicity profiles, to other targets/therapeutic indications.