The lack of potent subtype-selective modulators of retinoid X receptors (RXRs) has hindered their full exploitation as promising drug targets. Using computational similarity searching, target prediction and automated de novo design, we identified novel RXR ligands exhibiting innovative molecular frameworks, pronounced receptor-subtype preference and suitable properties for hit-to-lead expansion
Merk, D., Grisoni, F., Friedrich, L., Gelzinyte, E., Schneider, G. (2018). Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design. MEDCHEMCOMM, 9(8), 1289-1292 [10.1039/C8MD00134K].
Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design
Grisoni, F;
2018
Abstract
The lack of potent subtype-selective modulators of retinoid X receptors (RXRs) has hindered their full exploitation as promising drug targets. Using computational similarity searching, target prediction and automated de novo design, we identified novel RXR ligands exhibiting innovative molecular frameworks, pronounced receptor-subtype preference and suitable properties for hit-to-lead expansion
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