Lead Finder: An Approach To Improve Accuracy of Protein−Ligand Docking, Binding Energy Estimation, and Virtual Screening von Stroganov, Oleg V, Novikov, Fedor N, Stroylov, Viktor S, Kulkov, Val, Chilov, Ghermes G

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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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Novel curcumin derivatives as P-glycoprotein inhibitors: Molecular modeling, synthesis and sensitization of multidrug resistant cells to doxorubicin von Sagnou, Marina, Novikov, Fedor N., Ivanova, Ekaterina S., Alexiou, Polyxeni, Stroylov, Victor S., Titov, Ilya Y., Tatarskiy, Victor V., Vagida, Murad S., Pelecanou, Maria, Shtil, Alexander A., Chilov, Ghermes G.

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Quantum Mechanical-Cluster Approach to Solve the Bioisosteric Replacement Problem in Drug Design von Losev, Timofey V., Gerasimov, Igor S., Panova, Maria V., Lisov, Alexey A., Abdyusheva, Yana R., Rusina, Polina V., Zaletskaya, Eugenia, Stroganov, Oleg V., Medvedev, Michael G., Novikov, Fedor N.

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Molecular basis of COVID-19 pathogenesis von Novikov, Fedor N., Stroylov, Viktor S., Svitanko, Igor V., Nebolsin, Vladimir E.

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The role of human in the loop: lessons from D3R challenge 4 von Stroganov, Oleg V., Novikov, Fedor N., Medvedev, Michael G., Dmitrienko, Artem O., Gerasimov, Igor, Svitanko, Igor V., Chilov, Ghermes G.

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PF‑114, a novel selective inhibitor of BCR‑ABL tyrosine kinase, is a potent inducer of apoptosis in chronic myelogenous leukemia cells von Ivanova, Ekaterina S, Tatarskiy, Victor V, Yastrebova, Margarita A, Khamidutlina, Alvina I, Shunaev, Alexei V, Kalinina, Anastasia A, Zeifman, Alexei A, Novikov, Fedor N, Dutikova, Yulia V, Chilov, Ghermes G, Shttl, Alexander A

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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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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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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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Novel Antitumor L‐Arabinose Derivative of Indolocarbazole with High Affinity to DNA von Kaluzhny, Dmitry N., Tatarskiy, Victor V., Dezhenkova, Lyubov G., Plikhtyak, Irina L., Miniker, Tatyana D., Shchyolkina, Anna K., Strel'tsov, Sergey A., Chilov, Ghermes G., Novikov, Fedor N., Kubasova, Irina Yu, Smirnova, Zoya S., Mel'nik, Stalina Ya, Livshits, Mikhail A., Borisova, Olga F., Shtil, Alexander A.

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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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Molecular modeling of different substrate‐binding modes and their role in penicillin acylase catalysis von Novikov, Fedor N., Stroganov, Oleg V., Khaliullin, Ilyas G., Panin, Nikolay V., Shapovalova, Irina V., Chilov, Ghermes G., Švedas, Vytas K.

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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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Improving performance of docking-based virtual screening by structural filtration von Novikov, Fedor N., Stroylov, Viktor S., Stroganov, Oleg V., Chilov, Ghermes G.

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Developing novel approaches to improve binding energy estimation and virtual screening: a PARP case study von Novikov, Fedor N., Stroylov, Viktor S., Stroganov, Oleg V., Kulkov, Val, Chilov, Ghermes G.

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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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