Nuclear estrogen receptors (ERα and Erβ) are members of the nuclear receptor family of intracellular receptors. Estrogen receptors (ERs) are involved in modulation of biological activities, such as reproductive organ development, bone modeling, cardiovascular system functioning, metabolism and behavior in both females and males.

Abnormal activity of ERs is observed in cancer, menopause, obesity and other pathological states and diseases. Therefore, small molecule compounds modulating ERs activity may have significant therapeutic potential. OTAVAchemicals offers Nuclear Estrogen Receptor Targeted Libraries:

• ERα Agonist Library - 529 compounds
• ERα Antagonist Library - 398 compounds
• ERβ Agonist Library - 416 compounds
• ERβ Antagonist Library - 464 compounds
• ERα/ERβ Agonist Library - 556 compounds
• ERα/ERβ Antagonist Library - 511 compounds

These special sets of compounds have been carefully designed with combined approach that includes application of pharmacophore screening and Bayesian modeling. Agonists, antagonists and approved drugs with activity against Erα, Erβ and both Ers 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. After visual analysis top-scored compounds resulted from pharmacophore screenings were selected. Training sets were also used for selection of compounds with Bayesian modeling. It was based on molecular descriptors, such as ECFP4, FCFP4, LogP, molecular weight, number of hydrogen donors and acceptors, number of rotatable bonds, number of rings and molecular polar surface area.

The designed libraries comprise drug-like compounds only (PAINS compounds are filtered off) and provide an excellent basis for drug discovery projects related with ERs.

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