Nettles, James H. published the artcileFlexible three-dimensional pharmacophores as descriptors of dynamic biological space, COA of Formula: C13H8Cl2O4S, the main research area is flexibility three dimensional pharmacophore fuzzy pattern Algorithm modeling docking.
Development of a pharmacophore hypothesis related to small-mol. activity is pivotal to chem. optimization of a series, since it defines features beneficial or detrimental to activity. Although crystal structures may provide detailed three-dimensional interaction information for one mol. with its receptor, docking a different ligand to that model often leads to unreliable results due to protein flexibility. Graham Richards’ laboratory was one of the first groups to utilize “”fuzzy”” pattern recognition algorithms taken from the field of image processing to solve problems in protein modeling. Thus, descriptor “”fuzziness”” was partly able to emulate conformational flexibility of the target while simultaneously enhancing the speed of the search. In this work, we extend these developments to a ligand-based method for describing and aligning mols. in flexible chem. space termed FEature POint PharmacophoreS (FEPOPS), which allows exploration of dynamic biol. space. We develop a novel, combinatorial algorithm for mol. comparisons and evaluate it using the WOMBAT dataset. The new approach shows superior retrospective virtual screening performance than earlier shape-based or charge-based algorithms. Addnl., we use target prediction to evaluate how FEPOPS alignments match the mols. biol. activity by identifying the atoms and features that make the key contributions to overall chem. similarity. Overall, we find that FEPOPS are sufficiently fuzzy and flexible to find not only new ligand scaffolds, but also challenging mols. that occupy different conformational states of dynamic biol. space as from induced fits.
Journal of Molecular Graphics & Modelling published new progress about 5-HT2C receptors Role: BSU (Biological Study, Unclassified), PRP (Properties), BIOL (Biological Study). 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, COA of Formula: C13H8Cl2O4S.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem