المؤلفون: Kamel Mansouri, José T. Moreira-Filho, Charles N. Lowe, Nathaniel Charest, Todd Martin, Valery Tkachenko, Richard Judson, Mike Conway, Nicole C. Kleinstreuer, Antony J. Williams

المصدر: Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-18 (2024)

مصطلحات موضوعية: QSAR-ready, Standardization, Molecular structures, InChI, KNIME, Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/ca62db38853a477f8e316d435cd15cb9

المؤلفون: Kamel Mansouri, Neal F. Cariello, Alexandru Korotcov, Valery Tkachenko, Chris M. Grulke, Catherine S. Sprankle, David Allen, Warren M. Casey, Nicole C. Kleinstreuer, Antony J. Williams

المصدر: Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-20 (2019)

مصطلحات موضوعية: pKa prediction, QSAR, DataWarrior, Machine learning, Chemical 2D descriptors, Chemical fingerprints, Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://link.springer.com/article/10.1186/s13321-019-0384-1; https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/4f55baf346f34fe88b0e95561bea6d46

المؤلفون: Artem A. Mitrofanov, Petr I. Matveev, Kristina V. Yakubova, Alexandru Korotcov, Boris Sattarov, Valery Tkachenko, Stepan N. Kalmykov

المصدر: Molecules, Vol 26, Iss 11, p 3237 (2021)

مصطلحات موضوعية: lanthanides, deep learning, complexation, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/26/11/3237; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/581f88bf57644f1d8b98a1054191bcc4

المؤلفون: Artem Mitrofanov, Kirill Karpov, Vadim V. Korolev, Valery Tkachenko

المصدر: The Journal of Physical Chemistry Letters. 12:9213-9219

مصطلحات موضوعية: Structure (mathematical logic), business.industry, media_common.quotation_subject, Reuse, Machine learning, computer.software_genre, Convolutional neural network, Data set, Graph (abstract data type), General Materials Science, Quality (business), Artificial intelligence, Physical and Theoretical Chemistry, Transfer of learning, business, computer, Applicability domain, media_common

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be85d3d328838234f6ce3981f1743876
https://doi.org/10.1021/acs.jpclett.1c02477

المؤلفون: Artem A. Eliseev, Vadim V. Korolev, Artem Mitrofanov, Valery Tkachenko

المصدر: Materials Horizons. 7:2710-2718

مصطلحات موضوعية: business.industry, Property (programming), Process Chemistry and Technology, Inverse, Context (language use), Materials design, Machine learning, computer.software_genre, Chemical space, Mechanics of Materials, General Materials Science, Artificial intelligence, Electrical and Electronic Engineering, business, computer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::9c12aef9019a5bd89e96bc00497c06f2
https://doi.org/10.1039/d0mh00881h

المؤلفون: Tyler Peryea, Ahsan Habib Polash, Alessandra Roncaglioni, Daniel M. Wilson, Warren Casey, Patricia Ruiz, Nathalie Alépée, Sherif Farag, Giovanna J. Lavado, Kimberley M. Zorn, Alexey V. Zakharov, Davide Ballabio, Katrina M. Waters, Risa Sayre, Giuseppe Felice Mangiatordi, Orazio Nicolotti, Nicole Kleinstreuer, Pankaj R. Daga, Sean Ekins, Kamel Mansouri, Liguo Wang, Judy Strickland, Matthew J. Hirn, Sudin Bhattacharya, Dac-Trung Nguyen, Emilio Benfenati, Ignacio J. Tripodi, Amanda K. Parks, Garett Goh, Dennis G. Thomas, Glenn J. Myatt, Prachi Pradeep, Gergely Zahoranszky-Kohalmi, Anton Simeonov, Arthur C. Silva, Grace Patlewicz, Timothy Sheils, Stephen Boyd, Agnes L. Karmaus, Ahmed Sayed, Alex M. Clark, Todd M. Martin, Pavel Karpov, Jeffery M. Gearhart, Robert Rallo, D Allen, Charles Siegel, Zhen Zhang, Zijun Xiao, Alexander Tropsha, Stephen J. Capuzzi, Alexandru Korotcov, Carolina Horta Andrade, Noel Southall, Viviana Consonni, Igor V. Tetko, Jeremy M. Fitzpatrick, Andrew J. Wedlake, Denis Fourches, Zhongyu Wang, Vinicius M. Alves, Eugene N. Muratov, Timothy E. H. Allen, Andrea Mauri, James B. Brown, Alexandre Varnek, Yun Tang, Sanjeeva J. Wijeyesakere, Daniel P. Russo, Cosimo Toma, Christopher M. Grulke, Michael S. Lawless, Domenico Gadaleta, Paritosh Pande, Thomas Hartung, Jonathan M. Goodman, Kristijan Vukovic, Joyce V. Bastos, Daniela Trisciuzzi, Fagen F. Zhang, Domenico Alberga, Thomas Luechtefeld, Dan Marsh, Tyler R. Auernhammer, Shannon M. Bell, Xinhao Li, Brian J. Teppen, F. Lunghini, Sergey Sosnin, Hao Zhu, Feng Gao, Craig Rowlands, Tongan Zhao, R Todeschini, Valery Tkachenko, Francesca Grisoni, Hongbin Yang, Yaroslav Chushak, Maxim V. Fedorov, Heather L. Ciallella, Gilles Marcou

المساهمون: Goodman, Jonathan [0000-0002-8693-9136], Yang, Hongbin [0000-0001-6740-1632], Apollo - University of Cambridge Repository, Mansouri, K, Karmaus, A, Fitzpatrick, J, Patlewicz, G, Pradeep, P, Alberga, D, Alepee, N, Allen, T, Allen, D, Alves, V, Andrade, C, Auernhammer, T, Ballabio, D, Bell, S, Benfenati, E, Bhattacharya, S, Bastos, J, Boyd, S, Brown, J, Capuzzi, S, Chushak, Y, Ciallella, H, Clark, A, Consonni, V, Daga, P, Ekins, S, Farag, S, Fedorov, M, Fourches, D, Gadaleta, D, Gao, F, Gearhart, J, Goh, G, Goodman, J, Grisoni, F, Grulke, C, Hartung, T, Hirn, M, Karpov, P, Korotcov, A, Lavado, G, Lawless, M, Li, X, Luechtefeld, T, Lunghini, F, Mangiatordi, G, Marcou, G, Marsh, D, Martin, T, Mauri, A, Muratov, E, Myatt, G, Nguyen, D, Nicolotti, O, Note, R, Pande, P, Parks, A, Peryea, T, Polash, A, Rallo, R, Roncaglioni, A, Rowlands, C, Ruiz, P, Russo, D, Sayed, A, Sayre, R, Sheils, T, Siegel, C, Silva, A, Simeonov, A, Sosnin, S, Southall, N, Strickland, J, Tang, Y, Teppen, B, Tetko, I, Thomas, D, Tkachenko, V, Todeschini, R, Toma, C, Tripodi, I, Trisciuzzi, D, Tropsha, A, Varnek, A, Vukovic, K, Wang, Z, Wang, L, Waters, K, Wedlake, A, Wijeyesakere, S, Wilson, D, Xiao, Z, Yang, H, Zahoranszky-Kohalmi, G, Zakharov, A, Zhang, F, Zhang, Z, Zhao, T, Zhu, H, Zorn, K, Casey, W, Kleinstreuer, N, Chimie de la matière complexe (CMC), Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

المصدر: Environmental Health Perspectives
Environmental Health Perspectives, National Institute of Environmental Health Sciences, 2021, 129 (4), pp.047013. ⟨10.1289/EHP8495⟩

مصطلحات موضوعية: Health, Toxicology and Mutagenesis, 010501 environmental sciences, Bioinformatics, 01 natural sciences, 03 medical and health sciences, 0302 clinical medicine, Government Agencies, CHIM/01 - CHIMICA ANALITICA, Toxicity Tests, Acute, Medicine, Animals, Computer Simulation, 030212 general & internal medicine, United States Environmental Protection Agency, consensus analysi, 0105 earth and related environmental sciences, QSAR, business.industry, Research, Acute Toxicity, Public Health, Environmental and Occupational Health, Acute toxicity, United States, 3. Good health, Rats, machine learning, Systemic toxicity, 13. Climate action, Erratum, business, [CHIM.CHEM]Chemical Sciences/Cheminformatics, Potential toxicity

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f10be9a3f401d14e1b5653e1242ab66
https://www.repository.cam.ac.uk/handle/1810/322114

المؤلفون: Vadim V. Korolev, Artem Mitrofanov, Kirill Karpov, Valery Tkachenko

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4254562a8e7a52def4c404c8b9640d4e
https://doi.org/10.26434/chemrxiv.12800348.v1

المؤلفون: Daniel P. Russo, Robert C. Reynolds, Alex M. Clark, Alexandru Korotcov, Sean Ekins, Alexander L. Perryman, Kimberley M. Zorn, Joel S. Freundlich, Thomas J. Lane, Valery Tkachenko

المصدر: Molecular Pharmaceutics. 15:4346-4360

مصطلحات موضوعية: 0301 basic medicine, Support Vector Machine, Tuberculosis, Computer science, Antitubercular Agents, Pharmaceutical Science, Machine learning, computer.software_genre, Article, Cross-validation, Machine Learning, Mycobacterium tuberculosis, 03 medical and health sciences, Drug Discovery, medicine, biology, Drug discovery, business.industry, Deep learning, Bayes Theorem, biology.organism_classification, medicine.disease, Support vector machine, 030104 developmental biology, Molecular Medicine, Artificial intelligence, business, computer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69cb0dcec085ab84a35b88616ad3a413
https://doi.org/10.1021/acs.molpharmaceut.8b00083

المؤلفون: Valery Tkachenko, Joel S. Freundlich, Alexandru Korotcov, Alex M. Clark, Sean Ekins, Alexander L. Perryman

المصدر: Computational Toxicology

مصطلحات موضوعية: 0301 basic medicine, Support vector machine, 03 medical and health sciences, 030104 developmental biology, business.industry, Computer science, Deep neural networks, Artificial intelligence, Machine learning, computer.software_genre, business, computer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::0796e9fe7efdd16c55d45e21b735c106
https://doi.org/10.1002/9781119282594.ch1

المؤلفون: Richard Zakharov, Valery Tkachenko, Sean Ekins

المصدر: Computational Toxicology

مصطلحات موضوعية: 0301 basic medicine, Data sharing, 03 medical and health sciences, Open science, 030104 developmental biology, Data acquisition, Computer science, Information repository, Data science

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::ff78484a1aeef07c46e5b4935cd0d269
https://doi.org/10.1002/9781119282594.ch13