| Virtual computational chemistry laboratory–design and description IV Tetko, J Gasteiger, R Todeschini, A Mauri, D Livingstone, P Ertl, ... Journal of computer-aided molecular design 19 (6), 453-463, 2005 | 1716 | 2005 |
| Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, ... Journal of computer-aided molecular design 25 (6), 533-554, 2011 | 547 | 2011 |
| Molecular field topology analysis method in QSAR studies of organic compounds VA Palyulin, EV Radchenko, NS Zefirov Journal of Chemical Information and Computer Sciences 40 (3), 659-667, 2000 | 95 | 2000 |
| Nonpeptide inhibitors of measles virus entry A Sun, A Prussia, W Zhan, EE Murray, J Doyle, LT Cheng, JJ Yoon, ... Journal of medicinal chemistry 49 (17), 5080-5092, 2006 | 88 | 2006 |
| Prediction of human intestinal absorption of drug compounds EV Radchenko, AS Dyabina, VA Palyulin, NS Zefirov Russian Chemical Bulletin 65 (2), 576-580, 2016 | 78 | 2016 |
| Organophosphorus compound esterase profiles as predictors of therapeutic and toxic effects GF Makhaeva, EV Radchenko, VA Palyulin, EV Rudakova, AY Aksinenko, ... Chemico-biological interactions 203 (1), 231-237, 2013 | 76 | 2013 |
| Progress in visual representations of chemical space DI Osolodkin, EV Radchenko, AA Orlov, AE Voronkov, VA Palyulin, ... Expert opinion on drug discovery 10 (9), 959-973, 2015 | 69 | 2015 |
| Combined QSAR studies of inhibitor properties of O-phosphorylated oximes toward serine esterases involved in neurotoxicity, drug metabolism and Alzheimer's disease GF Makhaeva, EV Radchenko, II Baskin, VA Palyulin, RJ Richardson, ... SAR and QSAR in Environmental Research 23 (7-8), 627-647, 2012 | 49 | 2012 |
| Computer-aided estimation of the hERG-mediated cardiotoxicity risk of potential drug components EV Radchenko, YA Rulev, AY Safanyaev, VA Palyulin, NS Zefirov Doklady Biochemistry and Biophysics 473 (1), 128-131, 2017 | 43 | 2017 |
| Prediction of blood-brain barrier permeability of organic compounds AS Dyabina, EV Radchenko, VA Palyulin, NS Zefirov Doklady Biochemistry and Biophysics 470 (1), 371-374, 2016 | 43 | 2016 |
| Molecular design, synthesis and biological evaluation of cage compound-based inhibitors of hepatitis C virus p7 ion channels VA Shiryaev, EV Radchenko, VA Palyulin, NS Zefirov, NI Bormotov, ... European journal of medicinal chemistry 158, 214-235, 2018 | 40 | 2018 |
| Synthesis, molecular docking, and biological evaluation of 3-oxo-2-tolylhydrazinylidene-4, 4, 4-trifluorobutanoates bearing higher and natural alcohol moieties as new selective … GF Makhaeva, NA Elkina, EV Shchegolkov, NP Boltneva, ... Bioorganic chemistry 91, 103097, 2019 | 28 | 2019 |
| Modeling of the relationships between the structure of O-phosphorylated oximes and their anticholinesterase activity and selectivity using molecular field topology analysis (MFTA) EV Radchenko, GF Makhaeva, VV Malygin, VB Sokolov, VA Palyulin, ... Doklady Biochemistry and Biophysics 418 (1), 47-51, 2008 | 27 | 2008 |
| Machine learning classification models to improve the docking‐based screening: A case of PI3K‐Tankyrase inhibitors VP Berishvili, AE Voronkov, EV Radchenko, VA Palyulin Molecular informatics 37, 1800030, 2018 | 26 | 2018 |
| Synthesis and biological evaluation of novel 5-hydroxylaminoisoxazole derivatives as lipoxygenase inhibitors and metabolism enhancing agents EB Averina, DA Vasilenko, YA Gracheva, YK Grishin, EV Radchenko, ... Bioorganic & Medicinal Chemistry 24 (4), 712-720, 2016 | 24 | 2016 |
| Time-domain Analysis of Molecular Dynamics Trajectories using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors V Berishvili, VO Perkin, AE Voronkov, EV Radchenko, R Syed, ... Journal of chemical information and modeling, 2019 | 19 | 2019 |
| Structural requirements for molecular design of positive allosteric modulators of AMPA receptor EV Radchenko, DS Karlov, MI Lavrov, VA Palyulin Mendeleev Communications 27 (6), 623-625, 2017 | 18 | 2017 |
| Problem of Generation of Structures with Given Properties–Solution of the Inverse Problem for the Case of the Centric Balaban Index NS Zefirov, VA Palyulin, YV Radchenko Dokl. Akad. Nauk SSSR 316, 921-924, 1991 | 15 | 1991 |
| Complex formation of albumin with tricarbocyanine dyes containing phosphonate groups VA Kuzmin, TD Nekipelova, TA Podrugina, GV Golovina, AA Kostyukov, ... Photochemical & Photobiological Sciences 15 (11), 1377-1384, 2016 | 14 | 2016 |
| Ab Initio Kinetic Modeling of Living Anionic and Zwitterionic Chain Polymerization Mechanisms C Loschen, N Otte, E Radchenko Macromolecules, 2010 | 14 | 2010 |
