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Virtual Computational Chemistry Laboratory – Design and Description
TLDR
We have developed a multi-platform software system, Virtual Computational Chemistry Laboratory, http://www.vcclab.org, allowing the computational chemist to perform a comprehensive series of molecular indices/properties calculations and data analysis. Expand
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Computer aided comparative analysis of the binding modes of the adenosine receptor agonists for all known subtypes of adenosine receptors.
Molecular models of all known subtypes (A1, A2A, A2B, and A3) of the human adenosine receptors were built in homology with bovine rhodopsin. These models include the transmembrane domain as well asExpand
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Quinone reductase 2 and antidepressant effect of melatonin derivatives
Melatonin and its immediate precursor, N‐acetylserotonin (NAS), exert antidepressant effects in experimental models and clinical studies. We reported that melatonin and NAS decreased immobility timeExpand
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Progress in visual representations of chemical space
TLDR
Visual representations of chemical space differ in their applicability and features and require expert knowledge for choosing the right tool for a particular problem. Expand
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Molecular modeling and molecular dynamics simulation of the human A2B adenosine receptor. The study of the possible binding modes of the A2B receptor antagonists.
A molecular model of the human A(2B) adenosine receptor containing seven transmembrane alpha helices connected by three intracellular and three extracellular hydrophilic loops had been constructed. AExpand
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Combinatorial models and algorithms in chemistry. The expanded Wiener number—a novel topological index
An expanded form of the Wiener number is suggested for characterization of molecular graphs and structure‐property correlations. The simple, computer‐oriented method for counting of the novel indexExpand
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Selectivity fields: comparative molecular field analysis (CoMFA) of the glycine/NMDA and AMPA receptors.
An approach for evaluation of binding selectivity was suggested and exemplified using glycine/NMDA and AMPA receptors. For analyzing the pairwise selectivity, we propose to use the difference betweenExpand
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Molecular Modeling of the Ligand-Binding Domains of the NR3A and NR3B Subunits of the NMDA Receptor
N -Methyl-D-aspartate (NMDA) receptors, which are classified with ionotropic glutamate receptors, significantly influence some physiological and pathological processes in the central nervous system.Expand
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Fast tools for calculation of atomic charges well suited for drug design
Two novel approaches to construct empirical schemes for partial atomic charge calculation were proposed. The charge schemes possess important benefits. First, they produce both topologicallyExpand
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Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds
TLDR
A new method of QSAR analysis for organic compounds, molecular field topology analysis (MFTA), is considered that involves the topological superposition of the training set structures and the construction of a molecular supergraph (MSG). Expand
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