Electron-topological (ET) investigation of structure-antagonist activity of a series of dibenzo[a,d]cycloalkenimines

Anti-pharmacophore Identification and Structure-Activity Relationships for the Inhibition of Cellular Protein and DNA Syntheses by a Series of Thiosemicarbazones and Thiosemicarbazides

“…Electron-conformational method (ECM) [5][6][7][8], known also as electron-topological method (ETM) [2,3,[9][10][11][12], was developed for pharmacophore identification and pharmacophore-based bioactivity prediction. Its objects are two (active and inactive) or more bioactivity sets of a series of molecules.…”

Pharmacophore and Functional Group Identification of 4,4'-dihydroxydiphenylmethane as Bisphenol-A (BSA) Derivative

“…To find Pha, a template conformer of active molecule and the acceptable conformer of the rest of the molecule set are compared as weighted graphs. One conformer of a molecule (high active and simple structure) is taken as a template, and its ETM is compared with the rest of the molecules' ETMs within tolerances [14]. Flexibility limits are quite important for the realization of Pha.…”

Investigation of Antiulcer Activities of Imidazo[1,2-6alpha;]pyridinyl-2-alkylaminobenzoxazoles and 5,6,7,8-Tetahydroimidazo[1,2-alpha;]pyridinylbenzoxazoles with Electron-Topological (ET) Method

“…Previous work described the ET approach to the relationship between activity and structure in both inhibitory activity of a series of glycolic acid oxidases and antagonist activity of a series of dibenzo[a,d ]cycloalkenimines [3,4]. In the course of screening and elucidation work, we describe the reasoning process and data that allowed us to solve a common and difficult medicinal chemistry problem -namely, the generation of a new, more active lead series from an existing one, whose activity has already been optimised by the application of the ET method.…”