Fast tools for calculation of atomic charges well suited for drug design DA Shulga, AA Oliferenko, SA Pisarev, VA Palyulin, NS Zefirov SAR and QSAR in Environmental Research 19 (1-2), 153-165, 2008 | 28 | 2008 |
Synthesis of novel bridged dinitrogen heterocycles and their evaluation as potential fragments for the design of biologically active compounds KV Kudryavtsev, DA Shulga, VI Chupakhin, EI Sinauridze, ... Tetrahedron 70 (43), 7854-7864, 2014 | 27 | 2014 |
Quadrupole Correction: From Molecular Electrostatic Potential to Free Energies of Halogen Bonding OI Titov, DA Shulga, VA Palyulin Journal of chemical theory and computation, 2018 | 19 | 2018 |
Asymmetric synthesis and molecular docking study of enantiomerically pure pyrrolidine derivatives with potential antithrombin activity S Ayan, Ö Dogan, PM Ivantcova, NG Datsuk, DA Shulga, VI Chupakhin, ... Tetrahedron: Asymmetry 24 (13-14), 838-843, 2013 | 18 | 2013 |
Computer modeling of ferrocene-substituted 3, 7-diazabicyclo [3.3. 1] nonanes as serine protease inhibitors SZ Vatsadze, DA Shulga, YD Loginova, IA Vatsadze, L Wang, H Yu, ... Mendeleev Communications 26 (3), 212-213, 2016 | 15 | 2016 |
Perspectives of halogen bonding description in scoring functions and QSAR/QSPR: Substituent effects in aromatic core OI Titov, DA Shulga, VA Palyulin, NS Zefirov Molecular Informatics 34 (6‐7), 404-416, 2015 | 15 | 2015 |
Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular … AADGSAPDASVAPMVFDS Karlov Journal of Molecular Modeling 25 (312), 2019 | 12 | 2019 |
General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK‐3 Inhibitors DA Tsareva, DI Osolodkin, DA Shulga, AA Oliferenko, SA Pisarev, ... Molecular Informatics 30 (2‐3), 169-180, 2011 | 11 | 2011 |
Description of halogen bonding on the basis of multicenter multipole expansion OI Titov, DA Shulga, VA Palyulin, NS Zefirov Doklady Chemistry 450, 139-143, 2013 | 10 | 2013 |
Parameterization of empirical schemes of partial atomic charge calculation for reproducing the molecular electrostatic potential DA Shulga, AA Oliferenko, SA Pisarev, VA Palyulin, NS Zefirov Doklady Chemistry 419 (1), 57-61, 2008 | 10 | 2008 |
Lone pairs vs. covalent bonds: conformational effects in bicyclo [3.3. 1] nonane derivatives SA Pisarev, DA Shulga, VA Palyulin, NS Zefirov Structural Chemistry 30, 509-522, 2019 | 9 | 2019 |
Interaction of manzamine A with glycogen synthase kinase 3β: a molecular dynamics study DI Osolodkin, DA Shulga, VA Palyulin, NS Zefirov Russian Chemical Bulletin 59, 1983-1993, 2010 | 9 | 2010 |
Multipole models of sulphur for accurate anisotropic electrostatic interactions within force fields DA Shulga, OI Titov, SA Pisarev, VA Palyulin SAR and QSAR in Environmental Research 29 (1), 21-42, 2018 | 8 | 2018 |
Selection of Promising Novel Fragment Sized S. aureus SrtA Noncovalent Inhibitors Based on QSAR and Docking Modeling Studies DA Shulga, KV Kudryavtsev Molecules 26 (24), 7677, 2021 | 7 | 2021 |
The choice of atomic charges calculation scheme in 3D-QSAR modelling of GSK-3 [beta] inhibition by paullones DI Osolodkin, DA Shulga, DA Tsareva, AA Oliferenko, VA Palyulin, ... Doklady. Biochemistry and Biophysics 434 (1), 274, 2010 | 7 | 2010 |
Modeling of atomic RESP charges with the use of topological calculation schemes DA Shul’ga, AA Oliferenko, SA Pisarev, VA Palyulin, NS Zefirov Doklady Chemistry 408, 76-79, 2006 | 7 | 2006 |
Design of small-molecule thrombin inhibitors based on the cis-5-phenylproline scaffold KV Kudryavtsev, DA Shulga, VI Chupakhin, AV Churakov, NG Datsuk, ... Russian Chemical Bulletin 60, 685-693, 2011 | 6 | 2011 |
Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of Staphylococcus aureus DA Shulga, KV Kudryavtsev Molecules 27 (23), 8182, 2022 | 5 | 2022 |
Quadrupole correction for halogen bonding description in virtual screening and molecular docking OI Titov, DA Shulga, VA Palyulin, NS Zefirov Doklady Chemistry 471, 338-342, 2016 | 5 | 2016 |
Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural Features DA Shulga, AR Shaimardanov, NN Ivanov, VA Palyulin International Journal of Molecular Sciences 23 (23), 15018, 2022 | 4 | 2022 |