A systematic methodology for large scale compound screening: A case study on the discovery of novel S1PL inhibitors
15 ligands from different chemotypes potentially inhibit S1PL. Asn 473, Gln 476, Gly 384, Ile 386, Tyr 526 are the key residues in binding. RMSD values of each ligand pose from IFD result in stable interaction mode in S1PL. MD and ?Gbind results of the best candidates display stable and favorable binding. Final ligands are also selective for S1PL, no tendency in hERG and Cytochrome P450.
sphingosine 1-phosphate lyase (s1pl) multiple sclerosis (ms) disease virtual screening efficiency indices (bei &l le) substructure search