Catechol O‑Methyl Transferase Targeted Library

OTAVAchemicals offers Catechol O‑Methyl Transferase (COMT) Targeted Library. It contains 504 compounds with predicted inhibitory activity against this enzyme. It degrades catecholamines, catecholestrogens and various drugs having a catechol structure. Mutation of COMT is associated with obsessive-compulsive disorder in men, anxiety phenotypes in women, schizophrenia and other. Developing of the COMT inhibitors is a promising area of neuropsychiatric research, for Parkinson's disease treatment.
The library has been carefully designed with combination of ligand- and receptor-based pharmacophore modeling.
Two training sets were created from only active known COMT inhibitors (cutoff was 105 nM) for ligand-based modeling. Pharmacophore models were built on the basis of these sets.
All models were optimized and validated using active and inactive COMT inhibitors. Pharmacophore screening was performed against four best optimized ligand-based and two receptor-based models.