288299-64-9Relevant academic research and scientific papers
Multidimensional de novo design reveals 5-HT2B receptor-selective ligands
Rodrigues, Tiago,Hauser, Nadine,Reker, Daniel,Reutlinger, Michael,Wunderlin, Tiffany,Hamon, Jacques,Koch, Guido,Schneider, Gisbert
, p. 1551 - 1555 (2015)
We report a multi-objective de novo design study driven by synthetic tractability and aimed at the prioritization of computer-generated 5-HT2B receptor ligands with accurately predicted target-binding affinities. Relying on quantitative bioactivity models we designed and synthesized structurally novel, selective, nanomolar, and ligand-efficient 5-HT2B modulators with sustained cell-based effects. Our results suggest that seamless amalgamation of computational activity prediction and molecular design with microfluidics-assisted synthesis enables the swift generation of small molecules with the desired polypharmacology.
