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Nuclear Receptor Modeling and Virtual Screening

Nuclear Receptors (NR) are proteins that bind steroid and thyroid hormones to regulate the expression of genes thereby controlling cell homeostasis, development and metabolism. ICM-Pro has a long history of success stories of targeting NRs by virtual screening (see papers by Schapira et al ). This work includes modeling the antagonist form of the estrogen receptor and discovery of novel retinoic acid receptor antagonists by virtual ligand screening. In 2004, Cavasotto et al used ICM-Pro to understand the determinants of retinoid X receptor transcriptional antagonism. In 2007 Bisson et al developed a ligand-guided method to model the ligand binding pocket of the androgen receptor and re-purpose an existing drug for this new target.


Schapira, M.,Raaka, B., Das, S., Fan, L., Totrov, M., Zhou, Z., Wilson, S., Abagyan, R. and Samuels, H. Discovery of Diverse Thyroid Hormone Receptor Antagonists by High-Throughput Docking PNAS 100(12), 7354-7359

Schapira, M., Abagyan, R.A. and Totrov, M.M. Nuclear Hormone Receptor Targeted Virtual Screening J Med Chem. 2003 Jul 3;46(14):3045-59.

Cavasotto, C.N., Liu, G., James, S., Hobbs, P., Peterson, V., Bhattacharya, A., Kolluri, S., Zhang, X., Leid, M., Abagyan, R., Liddington, R., and Dawson, M. Determinants of Retinoid X Receptor Transcriptional Antagonism J. Med. Chem., 47:4360-72.

Bisson WH, Cheltsov AV, Bruey-Sedano N, Lin B, Chen J, Goldberger N, May LT, Christopoulos A, Dalton JT, Sexton PM, Zhang XK, Abagyan R. Discovery of antiandrogen activity of nonsteroidal scaffolds of marketed drugs. Proc Natl Acad Sci U S A. 2007 Jul 17;104(29):11927-32.

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