Catechol O‑Methyl Transferase (COMT, HEL-S-98n) 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. Also catechol‐O‐methyltransferase inhibitors are used as adjuvants to the levodopa/AADC inhibitor therapy for Parkinson's disease treatment.

OTAVAchemicals offers Catechol O‑Methyl Transferase (COMT) Targeted Library. It contains 477 compounds with predicted inhibitory activity against this enzyme. 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. Four crystal structures of COMT (PDB ID: 3A7E, 4XUE, 4XUC, 4XUD) were used for developing of weighted receptor-based pharmacophore models.

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.

Top-scored compounds from pharmacophore screening against each model were crossed. Compounds presented at two and more top scored lists were further analyzed. The crossed pharmacophore modeling should allow increasing the number of active compounds identified during screening.

The designed Catechol O‑Methyl Transferase Targeted Library comprises only drug-like compounds (PAINS compounds are filtered off). It provides a perfect basis for drug discovery projects related with neurological and neuropsychiatric disorders.

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