The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: Sodium ((4-aminophenyl)sulfonyl)(6-chloropyrazin-2-yl)amide(SMILESS: ClC1=CN=CC([N-]S(=O)(C2=CC=C(N)C=C2)=O)=N1.[Na+],cas:23307-72-4) is researched.Quality Control of (2S)-(+)-3-Chloropropane-1,2-diol. The article 《Non-stochastic and stochastic linear indices of the molecular pseudograph’s atom-adjacency matrix: a novel approach for computational in silico screening and “”rational”” selection of new lead antibacterial agents》 in relation to this compound, is published in Journal of Molecular Modeling. Let’s take a look at the latest research on this compound (cas:23307-72-4).
A novel approach (TOMOCOMD-CARDD) to computer-aided rational drug design is illustrated. This approach is based on the calculation of the non-stochastic and stochastic linear indexes of the mol. pseudograph’s atom-adjacency matrix representing mol. structures. These TOMOCOMD-CARDD descriptors are introduced for the computational (virtual) screening and rational selection of new lead antibacterial agents using linear discrimination anal. The two structure-based antibacterial-activity classification models, including non-stochastic and stochastic indexes, classify correctly 91.61% and 90.75%, resp., of 1525 chems. in training sets. These models show high Matthews correlation coefficients (MCC = 0.84 and 0.82). An external validation process was carried out to assess the robustness and predictive power of the model obtained. These QSAR models permit the correct classification of 91.49% and 89.31% of 505 compounds in an external test set, yielding MCCs of 0.84 and 0.79, resp. The TOMOCOMD-CARDD approach compares satisfactorily with respect to nine of the most useful models for antimicrobial selection reported to date. Finally, an in silico screening of 87 new chems. reported in the antiinfective field with antibacterial activities is developed showing the ability of the TOMOCOMD-CARDD models to identify new lead antibacterial compounds
As far as I know, this compound(23307-72-4)Category: iodides-buliding-blocks can be applied in many ways, which is helpful for the development of experiments. Therefore many people are doing relevant researches.
Reference:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com