Valery Tkachenko

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Antony John Williams, 0000-0002-266...Center of Computational Toxicology and Exposure, Environmental Protection AgencyVerified email at epa.gov
sean ekinsCollaborations Pharmaceuticals, Inc.Verified email at collaborationspharma.com
Alexandru Korotcov, PhDMRI Scientist & AI/Data Scientist ConsultantVerified email at wideai.net
Artem MitrofanovChemistry Dept., Moscow State UniversityVerified email at radio.chem.msu.ru
Egon WillighagenAssistant Professor at BiGCaT, NUTRIM, Maastricht University The Netherlands, ORCID:0000-0001-7542Verified email at maastrichtuniversity.nl
Daniel P. RussoPhD Candidate, Rutgers UniversityVerified email at scarletmail.rutgers.edu
Christopher M GrulkeCenter of Computational Toxicology and Exposure, Environmental Protection AgencyVerified email at epa.gov
Andra WaagmeesterMicelio bvbaVerified email at micelio.be
Kamel Mansouri [orcid:0000-0002-642...Computational Chemist at NIH/NIEHS/DNTP/NICEATMVerified email at nih.gov
Lee HarlandFounder, SciBite LimitedVerified email at scibite.com
Antonis LoizouBlue Sky ITVerified email at blueskyit.nl
JS FreundlichRutgers UniversityVerified email at rutgers.edu
ALEXANDER L. PERRYMANSenior Scientist II, Computational Chemistry, Repare TherapeuticsVerified email at scarletmail.rutgers.edu
Alex M. ClarkPresident, Molecular Materials InformaticsVerified email at molmatinf.com
Alasdair J G GrayComputer Science, Heriot-Watt UniversityVerified email at hw.ac.uk
Carole GobleProfessor of Computer Science, University of ManchesterVerified email at cs.man.ac.uk
Robert HansonProfessor of Chemistry, St. Olaf CollegeVerified email at stolaf.edu
Colin BatchelorRoyal Society of Chemistry, UKVerified email at rsc.org
Ola SpjuthProfessor at Department of Pharmaceutical Biosciences, Uppsala UniversityVerified email at farmbio.uu.se
David J. WildProfessor of Informatics, Indiana UniversityVerified email at indiana.edu

Valery Tkachenko

President, Science Data Experts

Verified email at sciencedataexperts.com

cheminformatics bioinformatics computer science data science semantic web


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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	343	2011
Comparison of deep learning with multiple machine learning methods and metrics using diverse drug discovery data sets A Korotcov, V Tkachenko, DP Russo, S Ekins Molecular pharmaceutics 14 (12), 4462-4475, 2017	149	2017
Identification of “known unknowns” utilizing accurate mass data and ChemSpider JL Little, AJ Williams, A Pshenichnov, V Tkachenko Journal of the American Society for Mass Spectrometry 23 (1), 179-185, 2011	148	2011
The ChEMBL database as linked open data EL Willighagen, A Waagmeester, O Spjuth, P Ansell, AJ Williams, ... Journal of cheminformatics 5 (1), 1-12, 2013	108	2013
Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation AJ Williams, S Ekins, V Tkachenko Drug discovery today 17 (13-14), 685-701, 2012	102	2012
Identification of “known unknowns” utilizing accurate mass data and chemical abstracts service databases JL Little, CD Cleven, SD Brown Journal of the American Society for Mass Spectrometry 22 (2), 348-359, 2011	67	2011
Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery T Lane, DP Russo, KM Zorn, AM Clark, A Korotcov, V Tkachenko, ... Molecular pharmaceutics 15 (10), 4346-4360, 2018	58	2018
Circuits of surveillance R Williams, P Johnson Surveillance & society 2 (1), 1, 2004	54	2004
The Royal Society of Chemistry and the delivery of chemistry data repositories for the community A Williams, V Tkachenko Journal of computer-aided molecular design 28 (10), 1023-1030, 2014	43	2014
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining KM Hettne, AJ Williams, EM van Mulligen, J Kleinjans, V Tkachenko, ... Journal of cheminformatics 2 (1), 1-7, 2010	43	2010
High-performance integrated virtual environment (HIVE): a robust infrastructure for next-generation sequence data analysis V Simonyan, K Chumakov, H Dingerdissen, W Faison, S Goldweber, ... Database 2016, 2016	42	2016
Free online resources enabling crowd-sourced drug discovery J Antony, V Tkachenko, C Lipinski, S Ekins Drug Discovery 10, 33, 2009	39	2009
Choline acetyltransferase. Reversible inhibition by bromoacetyl coenzyme A and bromoacetylcholine RJ Roskoski Biochemistry 13 (11), 2295-2298, 1974	30	1974
Programmatic conversion of crystal structures into 3D printable files using Jmol VF Scalfani, AJ Williams, V Tkachenko, K Karapetyan, A Pshenichnov, ... Journal of cheminformatics 8 (1), 1-8, 2016	27	2016
Scientific lenses to support multiple views over linked chemistry data C Batchelor, CYA Brenninkmeijer, C Chichester, M Davies, D Digles, ... International Semantic Web Conference, 98-113, 2014	25	2014
The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets K Karapetyan, C Batchelor, D Sharpe, V Tkachenko, AJ Williams Journal of cheminformatics 7 (1), 1-13, 2015	24	2015
Open-source QSAR models for pKa prediction using multiple machine learning approaches K Mansouri, NF Cariello, A Korotcov, V Tkachenko, CM Grulke, ... Journal of Cheminformatics 11 (1), 1-20, 2019	21	2019
ChemSpider-building a foundation for the semantic web by hosting a crowd sourced databasing platform for chemistry AJ Williams, V Tkachenko, S Golotvin, R Kidd, G McCann Journal of Cheminformatics 2 (1), 1-1, 2010	21	2010
Graph convolutional neural networks as “general-purpose” property predictors: the universality and limits of applicability V Korolev, A Mitrofanov, A Korotcov, V Tkachenko Journal of chemical information and modeling 60 (1), 22-28, 2019	15	2019
Incorporating commercial and private data into an open linked data platform for drug discovery C Goble, AJG Gray, L Harland, K Karapetyan, A Loizou, I Mikhailov, ... International Semantic Web Conference, 65-80, 2013	11	2013

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