Gleeson, M. Paul published the artcilePlasma Protein Binding Affinity and Its Relationship to Molecular Structure: An In-silico Analysis, Recommanded Product: 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, the main research area is plasma protein binding QSAR.
In-silico plasma protein binding (PPB) models have been generated on human and rat inhouse datasets, and on a human dataset from the literature. From the results reported herein, it is apparent that models built on datasets relevant to the chemotypes under investigation in lead optimization programs will perform considerably better in this role than those generated on diverse compounds from the literature. The inhouse human and rat partial least-squares regression (PLS) models have cross-validated q2 values of 0.53 and 0.42 on the training sets, resp. On the independent test and validation sets, they display similar predictive ability, with logK prediction errors of ∼0.5 log units. This compares to ∼0.25 log units variability expected for experiment Given the considerable interspecies PPB differences, the prediction of PPB in one species using measurements in the other is no better than a prediction from an in-silico model generated on that species.
Journal of Medicinal Chemistry published new progress about Homo sapiens. 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, Recommanded Product: 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem