Search Results - "Polishchuk, P. G."

Estimation of the size of drug-like chemical space based on GDB-17 data by Polishchuk, P. G., Madzhidov, T. I., Varnek, A.

“…The goal of this paper is to estimate the number of realistic drug-like molecules which could ever be synthesized. Unlike previous studies based on exhaustive…”
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'Quasi-Mixture' Descriptors for QSPR Analysis of Molecular Macroscopic Properties. The Critical Properties of Organic Compounds by Mokshyna, E., Nedostup, V. I., Polishchuk, P. G., Kuzmin, V. E.

“…Rational approach towards the QSAR/QSPR modeling requires the descriptors to be computationally efficient, yet physically and chemically meaningful. On the…”
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Predictive QSPR Modelling for the Second Virial Coefficient of the Pure Organic Compounds by Mokshyna, E., Polishchuk, P. G., Nedostup, V. I., Kuzmin, V. E.

“…In this article we developed a system of the predictive models for the second virial coefficients of the pure compounds. Second virial coefficient is the…”
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A Ranged Series of Drug Molecule Fragments Defining Their Neuroavailability by Polishchuk, P. G., Kosinskaya, A. P., Larionov, V. B., Ognichenko, L. N., Kuz’min, V. E., Golovenko, N. Ya

“…Computer modelling methods based on “structure-property” relationships (QSPR) allows rational planning of both experimental studies and the effective…”
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QSAR analysis of poliovirus inhibition by dual combinations of antivirals by Muratov, E. N., Varlamova, E. V., Artemenko, A. G., Polishchuk, P. G., Nikolaeva-Glomb, L., Galabov, A. S., Kuz’min, V. E.

“…We have applied Hierarchical QSAR Technology (HiT QSAR) to the prediction of antiviral effects of paired combinations of picornavirus replication inhibitors…”
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Influence of the structure of substituted benzodiazepines on their pharmacokinetic properties by Artemenko, A. G, Kuz'min, V. E, Muratov, E. N, Polishchuk, P. G, Borisyuk, I. Yu, Golovenko, N. Ya

“…The influence of the structure of substituted benzodiazepines on their pharmacokinetic properties including the bioavailability, elimination half-life,…”
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QSPR modeling of critical properties of organic binary mixtures by Mokshyna, E. G., Polishchuk, P. G., Nedostup, V. I., Kuz’min, V. E.

“…QSPR models for the critical temperatures, critical volumes, and critical pressures of binary organic mixtures are given. The binary organic mixtures have been…”
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QSAR investigation of acute toxicity of organic compounds during oral administration to mice by Tinkov, O V, Grigorev, V Yu, Polishchuk, P G, Yarkov, A V, Raevsky, O A

“…The effect of the structure of organic compounds on the acute toxicity upon oral injection in mice was studied using 2D simplex representation of the molecular…”
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Structure-reactivity relationships in terms of the condensed graphs of reactions by Madzhidov, T. I., Polishchuk, P. G., Nugmanov, R. I., Bodrov, A. V., Lin, A. I., Baskin, I. I., Varnek, A. A., Antipin, I. S.

“…An approach for the prediction of rate constants of chemical reactions, based on the representation of a chemical reaction as a condensed graph, has been…”
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QSAR Investigation of Acute Toxicity of Organic Acids and their Derivatives Upon Intraperitoneal Injection in Mice by Tin’kov, O. V., Polishchuk, P. G., Artemenko, A. G., Kuz’min, V. E.

“…The structure—acute-toxicity relationship of organic acids and their derivatives was studied. The effect of the structure of 88 organic compounds on the acute…”
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Quantitative analysis of "structure - anticancer activity" and rational molecular design of bi-functional VEGFR-2/HDAC-inhibitors by Tinkov, Oleg Viktorovich, Polishchuk, Pavel Gennadievich, Khachatryan, Derenik Sarkisovich, Kolotaev, Anton Vladimirovich, Balaev, Alexander Nikolaevich, Osipov, Vasily Nikolaevich, Grigorev, Benjamin Yurevich

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Contributions of specific and nonspecific interactions in the complexation of esters of 7-bromo-3-hydroxy-5-(o-chloro)phenyl-1,2-dihydro-3H-1,4-benzodiazepin-2-ones with central benzodiazepine receptors by Andronati, S. A., Smulsky, S. P., Pavlovsky, V. I., Boyko, I. A., Yurpalova, T. A., Polishchuk, P. G.

“…Radioligand analysis at 0-35 °C was used to find that 3-(alkylcarbonyloxy)-7-bromo-5-(o-chloro)phenyl-1,2-dihydro-3H-1,4-benzodiazepin-2-ones react differently…”
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