The “Hockey Sticks” Effect Revisited: The Conformational and Electronic Properties of 3,7-Dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM Perspective von Bushmarinov, I. S, Fedyanin, I. V, Lyssenko, K. A, Lapteva, V. L, Pisarev, S. A, Palyulin, V. A, Zefirov, N. S, Antipin, M. Yu

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Synthesis and properties of diadamantyl-containing symmetric diureas as target-oriented inhibitors of human soluble epoxide hydrolase von Burmistrov, V. V., Butov, G. M., Karlov, D. S., Palyulin, V. A., Zefirov, N. S., Morisseau, C., Hammock, B. D.

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Prediction of human intestinal absorption of drug compounds von Radchenko, E. V., Dyabina, A. S., Palyulin, V. A., Zefirov, N. S.

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Prediction of blood-brain barrier permeability of organic compounds von Dyabina, A. S., Radchenko, E. V., Palyulin, V. A., Zefirov, N. S.

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Organotin compound as an inhibitor of nitric oxide formation von Milaeva, E. R., Shpakovsky, D. B., Radchenko, E. V., Palyulin, V. A., Babkov, D. A., Borisov, A. V., Dodokhova, M. A., Safronenko, A. V., Kotieva, I. M., Spasov, A. A.

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Computer-aided estimation of the hERG-mediated cardiotoxicity risk of potential drug components von Radchenko, E. V., Rulev, Yu. A., Safanyaev, A. Ya, Palyulin, V. A., Zefirov, N. S.

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Pharmacophore analysis of positive allosteric modulators of AMPA receptors von Karlov, D. S., Lavrov, M. I., Palyulin, V. A., Zefirov, N. S.

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GAG-binding variants of tick-borne encephalitis virus von Kozlovskaya, L.I, Osolodkin, D.I, Shevtsova, A.S, Romanova, L.Iu, Rogova, Y.V, Dzhivanian, T.I, Lyapustin, V.N, Pivanova, G.P, Gmyl, A.P, Palyulin, V.A, Karganova, G.G

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New Positive Allosteric Modulator of AMPA Receptors: in vitro and in vivo Studies von Grigoriev, V. V., Lavrov, M. I., Zamoyski, V. L., Garibova, T. L., Palyulin, V. A., Bachurin, S. O.

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Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information von Sushko, I, Pandey, AK, Novotarskyi, S, Körner, R, Rupp, M, Teetz, W, Brandmaier, S, Abdelaziz, A, Prokopenko, VV, Tanchuk, VY, Todeschini, R, Varnek, A, Marcou, G, Ertl, P, Potemkin, V, Grishina, M, Gasteiger, J, Baskin, II, Palyulin, VA, Radchenko, EV, Welsh, WJ, Kholodovych, V, Chekmarev, D, Cherkasov, A, Aires-de-Sousa, J, Zhang, Q-Y, Bender, A, Nigsch, F, Patiny, L, Williams, A, Tkachenko, V, Tetko, IV

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Novel bivalent positive allosteric modulators of AMPA receptor von Lavrov, M. I., Grigor’ev, V. V., Bachurin, S. O., Palyulin, V. A., Zefirov, N. S.

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Quadrupole correction for halogen bonding description in virtual screening and molecular docking von Titov, O. I., Shulga, D. A., Palyulin, V. A., Zefirov, N. S.

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On mechanism of allosteric modulation of NMDA receptor via amino-terminal domains von Karlov, D.S., Radchenko, E.V., Zefirov, A.N., Palyulin, V.A., Pentkovski, V.M., Zefirov, N.S.

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Molecular design of proneurogenic and neuroprotective compounds—allosteric NMDA receptor modulators von Karlov, D. S., Radchenko, E. V., Palyulin, V. A., Zefirov, N. S.

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Synthesis, crystal and molecular structure of 3,7-ditosyl-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonane von Grishina, I. V., Makeev, D. V., Rybakov, V. B., Lapteva, V. L., Palyulin, V. A., Zefirov, N. S.

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Synthesis of novel non-natural spiro[2.3]hexane amino acids, the conformationally restricted analogs of γ-aminobutyric acid von Yashin, N. V., Averina, E. B., Vasilenko, D. A., Grishin, Yu. K., Osolodkin, D. I., Palyulin, V. A., Kuznetsova, T. S., Zefirov, N. S.

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Kinetics and mechanism of inhibition of serine esterases by fluorinated aminophosphonates von 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.

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Molecular design of N,N-disubstituted 2-aminothiazolines as selective carboxylesterase inhibitors von Radchenko, E. V., Makhaeva, G. F., Boltneva, N. P., Serebryakova, O. G., Serkov, I. V., Proshin, A. N., Palyulin, V. A., Zefirov, N. S.

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QSAR for Boiling Points of “Small” Sulfides. Are the “High-Quality Structure-Property-Activity Regressions” the Real High Quality QSAR Models? von Zefirov, N. S, Palyulin, V. A

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Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches von Palyulin, VA, Osolodkin, DI, Zefirov, NS

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