The GABA receptors (GABAA and GABAB) 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:
GABAA Agonist Library - 396 compounds
GABAA Antagonist Library - 543 compounds
GABAB Agonist Library - 274 compounds
GABAB Antagonist Library - 346 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 GABAA and GABAB 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 is filtered off) and provide an excellent basis for drug discovery projects related with GABA receptors.
All compounds are in stock, cherry-picking is available.
The GABA Receptors Targeted Libraries (DB, SD, XLS, PDF format) as well as the price-list are available on request. Feel free to contact us or use on-line form below to send an inquiry if you are interested to obtain these libraries or if you need more information.