Lysine-specific demethylase 4C (GASC1, KDM4C, JHDM3C, JMJD2C, TDRD14C, bA146B14.1) is a histone demethylase that specifically demethylates 'Lys-9' and 'Lys-36' residues of histone H3, thereby plays a central role in histone modification. Abnormal functioning of this epigenetic factor is associated with different cancers, including breast cancer. Targeted inhibition of GASC1 in cancer opens new avenues for therapeutic development.

OTAVAchemicals offers Lysine-specific demethylase 4C (GASC1) Targeted Library. It contains 966 compounds with predicted inhibitory activity against this enzyme.

The library has been carefully designed with combination of two ligand-based virtual screening methods - pharmacophore modeling and machine learning (artificial neural networks and Bayesian statistics).

For machine learning known GASC1 inhibitors were randomly divided into two equal groups. Each group had the same amounts of active and inactive compounds (activity cutoff was 640 nM) and was used as training and test set. The training sets were used for development of Bayesian and artificial neural networks models. Both methods were based on a number of molecular descriptors - fingerprints, number of hydrogen donors and acceptors, number of rings, molecular weight, number of rotatable bonds, PSA, LogP, topological descriptors and other. The test sets were used for validation of neural networks and Bayesian models.

Pharmacophore models were built on the basis of eight training sets obtained from only active GASC1 inhibitors. The models were optimized and validated using active and inactive GASC1 inhibitors. Pharmacophore screening was performed against optimized models.

Top-scored compounds from pharmacophore screening were crossed with top-scored compounds obtained by application of machine learning methods and visually analyzed. The combination of artificial neural networks, Bayesian statistics and pharmacophore modeling should allow increasing the number of active compounds identified during screening.

The designed Lysine-specific demethylase 4C Targeted Library comprises only drug-like compounds (PAINS compounds are filtered off). The library is intended for screening projects to find new GASC1 inhibitors.

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