The GABA receptors (GABA_A and GABA_B) respond to the neurotransmitter gamma-aminobutyric acid (GABA), the chief inhibitory compound in the mature vertebrate central nervous system. GABA receptors agonists produce typically sedative effects, and may also cause other effects such as anticonvulsant, anxiolytic and muscle relaxant effects. Antagonists of GABA receptors inhibit the action of GABA. In general they produce stimulant and convulsant effects. Therefore, small molecule compounds modulating GABA receptors activity may have significant therapeutic potential.

OTAVAchemicals offers GABA Receptors Targeted Libraries:

• GABA_A Agonist Library - 353 compounds
• GABA_A Antagonist Library - 505 compounds
• GABA_B Agonist Library - 238 compounds
• GABA_B Antagonist Library - 313 compounds

These special sets of compounds have been carefully designed with powerful predictive tools - Bayesian and pharmacophore modeling combined with QSAR. Agonists and antagonists of GABA_A and GABA_B were taken from ChEMBL database. Corresponding training sets were formed based on these compounds.

Training sets were used for optimization and validation of ligand-based pharmacophore models. Pharmacophore screenings were performed against best optimized pharmacophore models. Obtained results were rescored using two rescoring functions (first was based on pharmacophore feature weights and second was based on molecular descriptors (QSAR)), filtered on the basis of calculated scores and visually analyzed. The training sets were also used for selection of compounds with Bayesian modeling. It was based on molecular descriptors, such as molecular polar surface area, LogP, molecular weight, number of hydrogen donors and acceptors, number of rotatable bonds, number of rings and fingerprints (ECFP4, FCFP4, ECFP6, FCFP6).

The application of these methods and rescoring functions should allow increasing the number of active compounds identified during screening. The designed libraries comprise drug-like compounds only (PAINS compounds are filtered off) and provide an excellent basis for drug discovery projects related with GABA receptors.

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