Selective estrogen receptor modulators (SERMs) are compounds that act on the estrogen receptors (ERs). A characteristic that distinguishes these substances from pure ER antagonists and agonists (silent antagonists and full agonists) is that their action is different in various tissues, thereby granting the possibility to selectively inhibit or stimulate estrogen-like action in various tissues.

SERMs have significant therapeutic potential and are used for various treatment estrogen-related diseases, such as ovulatory dysfunction, postmenopausal osteoporosis, breast cancer, dyspareunia due to menopause and other. OTAVAchemicals offers Selective Estrogen Receptor Modulators-Like Library.

This special sets of compounds have been carefully designed with combined approach that includes application of pharmacophore screening and Bayesian modeling. Training sets were formed based on known SERMs and used for optimization and validation of ligand-based pharmacophore models (including excluded volumes) and for Bayesian modeling. OTAVAchemicals drug-like compound Collection was screened against the best optimized pharmacophore models. Results were rescored using special weighted rescoring function, filtered based on score calculated during rescoring, and visually analyzed. Also compounds were selected with Bayesian modeling. Bayesian models were based on molecular descriptors, such as ECFP4, FCFP4, molecular weight LogP, number of hydrogen acceptors and donors, number of rotatable bonds, number of rings and molecular polar surface area.

The designed library comprises 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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