Freitas, R. F. published the artcileNovel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4, Product Details of C13H8Cl2O4S, the main research area is similarity search cytochrome P 450 2C9 2D6 3A4 substrate.
Cytochrome P 450 (CYP450) is a class of enzymes where the substrate identification is particularly important to know. It would help medicinal chemists to design drugs with lower side effects due to drug-drug interactions and to extensive genetic polymorphism. Herein, the application of the 2D and 3D-similarity searches in identifying reference structures with higher capacity to retrieve substrates of three important CYP enzymes (CYP2C9, CYP2D6, and CYP3A4) is discussed. On the basis of the complementarities of multiple reference structures selected by different similarity search methods, it is proposed that their individual Tanimoto scores be fused into a consensus Tanimoto score (Tconsensus). Using this new score, true pos. rates of 63% (CYP2C9) and 81% (CYP2D6) were achieved with false pos. rates of 4% for the CYP2C9-CYP2D6 data set. Extended similarity searches were carried out on a validation data set, and the results showed that by using the Tconsensus score, not only the area of a ROC graph increased, but also more substrates were recovered at the beginning of a ranked list.
Journal of Chemical Information and Modeling published new progress about Drug screening, virtual. 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, Product Details of C13H8Cl2O4S.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem