Search Results - "R.I. Nugmanov"

Sydnone-alkyne cycloaddition: Which factors are responsible for reaction rate ? by Gimadiev, T.R., Klimchuk, O., Nugmanov, R.I., Madzhidov, T.I., Varnek, A.

“…In this work we report extensive DFT study of sydnone-alkyne cyclization which included investigation of the reaction mechanism, analysis of different factors…”
Get full text

Detection of sulfate surface-active substances via fluorescent response using new amphiphilic thiacalix[4]arenes bearing cationic headgroups with Eosin Y dye by Burilov, V.A., Mironova, D.A., Ibragimova, R.R., Nugmanov, R.I., Solovieva, S.E., Antipin, I.S.

“…[Display omitted] •Synthesis of new p-tert-butylthiacalix[4]arene ammonium amphiphiles in 1,3-alternate stereoisomeric form.•Supramolecular associates of new…”
Get full text

Cross-validation strategies in QSPR modelling of chemical reactions by Rakhimbekova, A., Akhmetshin, T.N., Minibaeva, G.I., Nugmanov, R.I., Gimadiev, T.R., Madzhidov, T.I., Baskin, I.I., Varnek, A.

“…In this article, we consider cross-validation of the quantitative structure-property relationship models for reactions and show that the conventional k-fold…”
Get full text

An approach for automated detection of missing reagents and products in chemical reaction equations by R.I. Nugmanov, T.I. Madzhidov, I.S. Antipin, A.A. Varnek

“…One of the problems of chemical reactions databases management is the fact that most reactions in them are stoichiometrically unbalanced, i.e., they lack…”
Get full text

A new approach to atom-to-atom mapping using the naive Bayesian classifier by A.I. Khayrullina, T.I. Madzhidov, R.I. Nugmanov, V.A. Afonina, I.I. Baskin, A.A. Varnek

“…The key step in the computer analysis of chemical reactions is the determination of the correspondence between the atoms of reagents and products. This…”
Get full text