Selective androgen receptor modulators (SARMs) act on the androgen receptors (ARs) in a tissue-selective manner and provide an opportunity to promote the beneficial effects of androgens in target tissues with greatly reduced unwanted side-effects. SARMs have been proposed as treatments of choice for various diseases, including muscle-wasting, breast cancer, and osteoporosis.

OTAVAchemicals offers Selective Androgen Receptor Modulators-Like Library (1233 compounds in total). This special set of screening compounds has been carefully designed with computer modeling techniques - pharmacophore screening combined with QSAR and Bayesian modeling.

For library design training set of known SARMs was used. Three ligand-based pharmacophore models (including excluded volumes) were developed, optimized and validated (as decoys were used androgen receptor ligands with Ki more than 2000 nM). OTAVAchemicals drug-like compound Collection was screened against the best optimized pharmacophore models. Results were rescored using combination of special rescoring functions, based on pharmacophore feature weights and molecular descriptors (QSAR), filtered based on score calculated during rescoring, and visually analyzed.

Also compounds were selected with Bayesian modeling. Bayesian models were based on molecular descriptors of known SARMs such as fingerprints 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 also filtered off) and provide an excellent basis for drug discovery projects related with ARs.

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