title: QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea.
abstract: Quantitative structure - activity relationships (QSARs) developed to evaluate percentage of inhibition of STa-stimulated (Escherichia coli) cGMP accumulation in T84 cells are calculated by the Monte Carlo method. This endpoint represents a measure of biological activity of a substance against diarrhea. Statistical quality of the developed models is quite good. The approach is tested using three random splits of data into the training and test sets. The statistical characteristics for three splits are the following: (1) n=20, r(2)=0.7208, q(2)=0.6583, s=16.9, F=46 (training set); n=11, r(2)=0.8986, s=14.6 (test set); (2) n=19, r(2)=0.6689, q(2)=0.5683, s=17.6, F=34 (training set); n=12, r(2)=0.8998, s=12.1 (test set); and (3) n=20, r(2)=0.7141, q(2)=0.6525, s=14.7, F=45 (training set); n=11, r(2)=0.8858, s=19.5 (test set). Based on the proposed here models hypothetical compounds which can be useful agents against diarrhea are suggested.
authors: Istituto di Ricerche Farmacologiche Mario Negri, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, 20156 Milano, Italy. andrey.toropov@marionegri.it
authors: Andrey A
authors: AA
authors: Toropov
authors: Alla P
authors: AP
authors: Toropova
authors: Emilio
authors: E
authors: Benfenati
authors: Giuseppina
authors: G
authors: Gini
authors: Danuta
authors: D
authors: Leszczynska
authors: Jerzy
authors: J
authors: Leszczynski
authors: Gilberto
authors: G
authors: De Nucci
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000494:pharmacology; D000930:Antidiarrheals / Q000737:chemistry* / Q000494:pharmacology; D003967:Diarrhea / Q000382:microbiology*; D004926:Escherichia coli / Q000187:drug effects*; D006801:Humans; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D012984:Software
chemical_list: D000900:Anti-Bacterial Agents; D000930:Antidiarrheals