Popelier, P. L. A. published the artcileQSAR models based on quantum topological molecular similarity, Recommanded Product: 2,2-Difluoroacetamide, the main research area is QSAR model quantum topol similarity.
A new method called quantum topol. mol. similarity (QTMS) was fairly recently proposed [J. Chem. Inf. Comp. Sc., 41, 2001, 764] to construct a variety of medicinal, ecol. and phys. organic QSAR/QSPRs. QTMS method uses quantum chem. topol. (QCT) to define electronic descriptors drawn from modern ab initio wave functions of geometry-optimized mols. It was shown that the current abundance of computing power can be utilized to inject realistic descriptors into QSAR/QSPRs. In this article the authors study seven datasets of medicinal interest: the dissociation constants (pKa) for a set of substituted imidazolines, the pKa of imidazoles, the ability of a set of indole derivatives to displace [3H] flunitrazepam from binding to bovine cortical membranes, the influenza inhibition constants for a set of benzimidazoles, the interaction constants for a set of amides and the enzyme liver alc. dehydrogenase, the natriuretic activity of sulfonamide carbonic anhydrase inhibitors and the toxicity of a series of benzyl alcs. A partial least square anal. in conjunction with a genetic algorithm delivered excellent models. They are also able to highlight the active site, of the ligand or the mol. whose structure determines the activity. The advantages and limitations of QTMS are discussed.
European Journal of Medicinal Chemistry published new progress about Antiviral agents. 359-38-6 belongs to class amides-buliding-blocks, name is 2,2-Difluoroacetamide, and the molecular formula is C2H3F2NO, Recommanded Product: 2,2-Difluoroacetamide.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics