TSAR, a new graph-theoretical approach to computational modeling of protein side-chain flexibility: Modeling of ionization properties of proteins von Stroganov, Oleg V., Novikov, Fedor N., Zeifman, Alexey A., Stroylov, Viktor S., Chilov, Ghermes G.

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Exhaustive conformational search for transition states: the case of catechol O-methyltransferase active site von Medvedev, Michael G., Panova, Maria V., Chilov, Ghermes G., Bushmarinov, Ivan S., Novikov, Fedor N., Stroganov, Oleg V., Zeifman, Alexey A., Svitanko, Igor V.

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An explicit account of solvation is essential for modeling Suzuki-Miyaura coupling in protic solvents von Zeifman, Alexey A, Novikov, Fedor N, Stroylov, Victor S, Stroganov, Oleg V, Svitanko, Igor V, Chilov, Ghermes G

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Lead Finder docking and virtual screening evaluation with Astex and DUD test sets von Novikov, Fedor N., Stroylov, Viktor S., Zeifman, Alexey A., Stroganov, Oleg V., Kulkov, Val, Chilov, Ghermes G.

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CSAR Scoring Challenge Reveals the Need for New Concepts in Estimating Protein–Ligand Binding Affinity von Novikov, Fedor N, Zeifman, Alexey A, Stroganov, Oleg V, Stroylov, Viktor S, Kulkov, Val, Chilov, Ghermes G

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Alchemical FEP Calculations of Ligand Conformer Focusing in Explicit Solvent von Zeifman, Alexey A, Stroylov, Victor V, Novikov, Fedor N, Stroganov, Oleg V, Kulkov, Val, Chilov, Ghermes G

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2,3-Dihydroxy-quinoxaline induces ATPase activity of Herpes Simplex Virus thymidine kinase von Zeifman, Alexey A., Novikov, Fedor N., Stroylov, Victor S., Stroganov, Oleg V., Chilov, Ghermes G., Skoblov, Alexander Y., Miroshnikov, Anatoly I., Skoblov, Yuri S.

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Hit clustering can improve virtual fragment screening: CDK2 and PARP1 case studies von Zeifman, Alexey A., Stroylov, Victor S., Novikov, Fedor N., Stroganov, Oleg V., Zakharenko, Alexandra L., Khodyreva, Svetlana N., Lavrik, Olga I., Chilov, Ghermes G.

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Rational design and synthesis of new PARP1 inhibitors von Romashov, Leonid V., Zeifman, Alexey A., Zakharenko, Alexandra L., Novikov, Fedor N., Stroilov, Viktor S., Stroganov, Oleg V., Chilov, Germes G., Khodyreva, Svetlana N., Lavrik, Olga I., Titov, Ilya Yu, Svitan’ko, Igor V.

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Rational design and synthesis of novel Syk-kinase inhibitors von Zeifman, Alexey A., Titov, Ilya Yu, Svitanko, Igor V., Rakitina, Tatiana V., Lipkin, Aleksey V., Stroylov, Viktor S., Stroganov, Oleg V., Novikov, Fedor N., Chilov, Ghermes G.

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The first synthesis and molecular docking studies of diastereomerically pure substituted 4-amino-7-hydroxyheptanoic acids von Sukhorukov, Alexey Yu, Andryushkevich, Svetlana O., Chilov, Ghermes G., Zeifman, Alexey A., Svitanko, Igor V., Ioffe, Sema L.

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Efficacy of Novel Syk-Kinase Inhibitors MT-SYK-03 and MT-SYK-322 in Cellular Models of Autoimmunity and Cancer von Rakitina, Tatiana V., Zeifman, Alexey A., Titov, Ilya Yu, Svitanko, Igor V., Lipkin, Aleksey V., Stroylov, Viktor S., Stroganov, Oleg V., Novikov, Fedor N., Chilov, Ghermes G.

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An explicit account of solvation is essential for modeling Suzuki-Miyaura coupling in protic solventsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5dt0312... von Zeifman, Alexey A, Novikov, Fedor N, Stroylov, Victor S, Stroganov, Oleg V, Svitanko, Igor V, Chilov, Ghermes G

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Quantifying Possible Routes for SpnF-Catalyzed Formal Diels–Alder Cycloaddition von Medvedev, Michael G, Zeifman, Alexey A, Novikov, Fedor N, Bushmarinov, Ivan S, Stroganov, Oleg V, Titov, Ilya Yu, Chilov, Ghermes G, Svitanko, Igor V

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Charge redistribution in the SpnF-catalyzed Diels–Alder reaction von Medvedev, Michael G., Novikov, Fedor N., Bushmarinov, Ivan S., Zeifman, Alexey A., Polkovnichenko, Michael S., Stroganov, Oleg V., Chilov, Ghermes G., Lyssenko, Konstantin A., Svitanko, Igor V.

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Novel PARP1 inhibitors potentiate doxorubicin antitumor activity in vitro von Rakitina, Tatiana V., Zeifman, Alexey A., Novikov, Fedor N., Stroganov, Oleg V., Stroylov, Victor S., Svitanko, Igor V., Frank-Kamenetskii, Anastasia, Chilov, Ghermes G.

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Modeling of the Diels–Alder reaction enantioselectivity by quantum mechanics and molecular mechanics von Zeifman, Alexey A., Stroylov, Viktor S., Titov, Ilya Yu, Novikov, Fedor N., Stroganov, Oleg V., Svitanko, Igor V., Chilov, Ghermes G.

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ChemInform Abstract: The First Synthesis and Molecular Docking Studies of Diastereomerically Pure Substituted 4-Amino-7-hydroxyheptanoic Acids von Sukhorukov, Alexey Yu, Andryushkevich, Svetlana O., Chilov, Ghermes G., Zeifman, Alexey A., Svitanko, Igor V., Ioffe, Sema L.

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Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson’s Disease von Jaiteh, Mariama, Zeifman, Alexey, Saarinen, Marcus, Svenningsson, Per, Bréa, Jose, Loza, Maria Isabel, Carlsson, Jens

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Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands from a Virtual Chemical Library von Männel, Barbara, Jaiteh, Mariama, Zeifman, Alexey, Randakova, Alena, Möller, Dorothee, Hübner, Harald, Gmeiner, Peter, Carlsson, Jens

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