Search Results - "Baskin, I.I."

GTM-Based QSAR Models and Their Applicability Domains by Gaspar, H. A., Baskin, I. I., Marcou, G., Horvath, D., Varnek, A.

“…In this paper we demonstrate that Generative Topographic Mapping (GTM), a machine learning method traditionally used for data visualisation, can be efficiently…”
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Autoignition temperature: comprehensive data analysis and predictive models by Baskin, I.I., Lozano, S., Durot, M., Marcou, G., Horvath, D., Varnek, A.

“…Here we report a new predictive model for autoignition temperature (AIT), an important physical parameter widely used to assess potential safety hazards of…”
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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…”
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Combined QSAR studies of inhibitor properties of O-phosphorylated oximes toward serine esterases involved in neurotoxicity, drug metabolism and Alzheimer's disease by Makhaeva, G.F., Radchenko, E.V., Baskin, I.I., Palyulin, V.A., Richardson, R.J., Zefirov, N.S.

“…Oxime reactivation of serine esterases (EOHs) inhibited by organophosphorus (OP) compounds can produce O-phosphorylated oximes (POXs). Such oxime derivatives…”
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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…”
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Kinetics and mechanism of inhibition of serine esterases by fluorinated aminophosphonates by Makhaeva, G.F., Aksinenko, A.Y., Sokolov, V.B., Baskin, I.I., Palyulin, V.A., Zefirov, N.S., Hein, N.D., Kampf, J.W., Wijeyesakere, S.J., Richardson, R.J.

“…This paper reviews previously published data and presents new results to address the hypothesis that fluorinated aminophosphonates (FAPs), (RO) 2P(O)C(CF 3)…”
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Molecular modeling of modified peptides, potent inhibitors of the xWNT8 and hWNT8 proteins by Voronkov, A.E., Baskin, I.I., Palyulin, V.A., Zefirov, N.S.

“…Signaling pathways of Wnt-proteins and Fzd-receptors play important role in processes of growth and development of stem cells and in many types of cancers. The…”
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Erratum to “Molecular modeling of modified peptides, potent inhibitors of the xWNT8 and hWNT8 proteins” [J. Mol. Graph. Model. 26 (7) (2008) 1179–1187] by Voronkov, A.E., Baskin, I.I., Palyulin, V.A., Zefirov, N.S.

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An approach to the interpretation of backpropagation neural network models in QSAR studies by Baskin, I.I., Ait, A.O., Halberstam, N.M., Palyulin, V.A., Zefirov, N.S.

“…An approach to the interpretation of backpropagation neural network models for quantitative structure-activity and structure-property relationships (QSAR/QSPR)…”
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Role of two chloride-binding sites in functioning of testicular angiotensin-converting enzyme by Moiseeva, N A, Binevski, P V, Baskin, I I, Palyulin, V A, Kost, O A

“…Modeling the structure of the C-domain of bovine angiotensin-converting enzyme revealed two putative chloride-binding sites. The kinetic parameters, K(m) and…”
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Inverse problem in QSAR/QSPR studies for the case of topological indices characterizing molecular shape (Kier indices) by SKVORTSOVA, M. I, BASKIN, I. I, SLOVKHOTOVA, O. L, PALYULIN, V. A, ZEFIROV, N. S

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Chemical graphs and their basis invariants by Skvortsova, M.I., Baskin, I.I., Skvortsov, L.A., Palyulin, V.A., Zefirov, N.S., Stankevich, I.V.

“…Molecular graph invariants are often used as molecular descriptors in `structure-property' correlations. There exists an infinite number of graph invariants…”
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