| Repurposing high-throughput image assays enables biological activity prediction for drug discovery J Simm, G Klambauer, A Arany, M Steijaert, JK Wegner, E Gustin, ... Cell chemical biology 25 (5), 611-618. e3, 2018 | 236 | 2018 |
| ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics J Sun, N Jeliazkova, V Chupakhin, JF Golib-Dzib, O Engkvist, L Carlsson, ... Journal of Cheminformatics 9 (1), 17, 2017 | 233 | 2017 |
| Predicting ligand binding modes from neural networks trained on protein–ligand interaction fingerprints V Chupakhin, G Marcou, I Baskin, A Varnek, D Rognan Journal of chemical information and modeling 53 (4), 763-772, 2013 | 56 | 2013 |
| Industry-scale application and evaluation of deep learning for drug target prediction N Sturm, A Mayr, T Le Van, V Chupakhin, H Ceulemans, J Wegner, ... Journal of Cheminformatics 12, 1-13, 2020 | 50 | 2020 |
| Macau: Scalable Bayesian factorization with high-dimensional side information using MCMC J Simm, A Arany, P Zakeri, T Haber, JK Wegner, V Chupakhin, ... 2017 IEEE 27th International Workshop on Machine Learning for Signal …, 2017 | 45 | 2017 |
| Discovery of N-(Pyridin-4-yl)-1,5-naphthyridin-2-amines as Potential Tau Pathology PET Tracers for Alzheimer’s Disease FJR Rombouts, JI Andrés, M Ariza, JM Alonso, N Austin, A Bottelbergs, ... Journal of medicinal chemistry 60 (4), 1272-1291, 2017 | 45 | 2017 |
| Macau: scalable bayesian multi-relational factorization with side information using MCMC J Simm, A Arany, P Zakeri, T Haber, JK Wegner, V Chupakhin, ... arXiv preprint arXiv:1509.04610, 2015 | 42 | 2015 |
| Molecular modeling of ligand–receptor interactions in GABAC receptor DI Osolodkin, VI Chupakhin, VA Palyulin, NS Zefirov Journal of Molecular Graphics and Modelling 27 (7), 813-821, 2009 | 38 | 2009 |
| Simple Ligand–Receptor Interaction Descriptor (SILIRID) for alignment-free binding site comparison V Chupakhin, G Marcou, H Gaspar, A Varnek Computational and structural biotechnology journal 10 (16), 33-37, 2014 | 36 | 2014 |
| 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 | 28 | 2014 |
| Synthesis of PDE IV inhibitors. First asymmetric synthesis of two of GlaxoSmithKline's highly potent Rolipram analogues PA Zhmurov, AY Sukhorukov, VI Chupakhin, YV Khomutova, SL Ioffe, ... Organic & Biomolecular Chemistry 11 (46), 8082-8091, 2013 | 26 | 2013 |
| 2017 IEEE 27th international workshop on machine learning for signal processing (MLSP) J Simm, A Arany, P Zakeri, T Haber, JK Wegner, V Chupakhin, ... IEEE, 2017 | 23 | 2017 |
| Hyperloom: A platform for defining and executing scientific pipelines in distributed environments V Cima, S Böhm, J Martinovič, J Dvorský, K Janurová, TV Aa, TJ Ashby, ... Proceedings of the 9th Workshop and 7th Workshop on Parallel Programming and …, 2018 | 21 | 2018 |
| Design, synthesis and biotest of a bicyclo[3.3.1]nonane analogue of 2-amino-5,6-dihydro-4H-1,3-thiazine ON Zefirova, EV Nurieva, VI Chupakhin, IS Semenova, DI Peregud, ... Mendeleev Communications 20 (6), 323-325, 2010 | 21 | 2010 |
| 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 | 17 | 2013 |
| Determination of binding points of methylene blue and cationic phenoxazine dyes on human butyrylcholinesterase Z Sezgin, K Biberoglu, V Chupakhin, GF Makhaeva, O Tacal Archives of biochemistry and biophysics 532 (1), 32-38, 2013 | 16 | 2013 |
| Modeling the open and closed forms of GABAA receptor: analysis of ligand-receptor interactions for the GABA-binding site VI Chupakhin, VA Palyulin, NS Zefirov Doklady. Biochemistry and Biophysics 408 (1), 169, 2006 | 16 | 2006 |
| Development and implementation of an enterprise-wide predictive model for early absorption, distribution, metabolism and excretion properties K Kumar, V Chupakhin, A Vos, D Morrison, D Rassokhin, MJ Dellwo, ... Future Medicinal Chemistry 13 (19), 1639-1654, 2021 | 14 | 2021 |
| Computer-aided design of selective ligands of the benzodiazepine-binding site of the GABAA receptor VI Chupakhin, SV Bobrov, EV Radchenko, VA Palyulin, NS Zefirov Doklady Chemistry 422, 227-230, 2008 | 10 | 2008 |
| Modeling and analysis of ligand-receptor interactions in the GABAC receptor. DI Osolodkin, VI Chupakhin, VA Palyulin, NS Zefirov Doklady Biochemistry & Biophysics 412 (1), 2007 | 9 | 2007 |
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