المؤلفون: Alexios Koutsoukas, Keith J. Monaghan, Xiaoli Li, Jun Huan

المصدر: Journal of Cheminformatics, Vol 9, Iss 1, Pp 1-13 (2017)

مصطلحات موضوعية: Deep learning, SARs, Cheminformatics, Machine-learning, Data-mining, Random forest, Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://link.springer.com/article/10.1186/s13321-017-0226-y; https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/b3ecb9e27e234057ac0f5202175666f9

المؤلفون: Fazlin Mohd Fauzi, Alexios Koutsoukas, Robert Lowe, Kalpana Joshi, Tai-Ping Fan, Robert C Glen, Andreas Bender

المصدر: Journal of Ayurveda and Integrative Medicine, Vol 4, Iss 2, Pp 117-119 (2013)

مصطلحات موضوعية: Ayurveda, in silico target prediction, mode-of-action, anti-cancer compounds, Miscellaneous systems and treatments, RZ409.7-999

وصف الملف: electronic resource

Relation: http://www.jaim.in/article.asp?issn=0975-9476;year=2013;volume=4;issue=2;spage=117;epage=119;aulast=Fauzi; https://doaj.org/toc/0975-9476

URL الوصول: https://doaj.org/article/8eca2cfa0def47b7a075f2c538b1681d

المؤلفون: Daniel L. Cheney, Zachary L. Glick, Alexios Koutsoukas, C. David Sherrill

المصدر: The Journal of chemical physics. 154(22)

مصطلحات موضوعية: Physics, 010304 chemical physics, Artificial neural network, Message passing, Ab initio, General Physics and Astronomy, Electronic structure, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computational physics, law.invention, Dipole, Cartesian tensor, law, Component (UML), 0103 physical sciences, Cartesian coordinate system, Physics::Atomic Physics, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c152b99ccb498f3b5bc8b29c1751bec
https://pubmed.ncbi.nlm.nih.gov/34241239

المؤلفون: David Sherrill, Daniel Cheney, Steven Spronk, Alexios Koutsoukas, Derek Metcalf, Zachary Glick

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8ff3a2e58b37e1b1872b5a9038add984
https://doi.org/10.26434/chemrxiv.12246020

المؤلفون: Jeffrey B. Schriber, Steven A. Spronk, C. David Sherrill, Daniel L. Cheney, Daniel R. Nascimento, Alexios Koutsoukas

المصدر: The Journal of Chemical Physics. 154:184110

مصطلحات موضوعية: Physics, Field (physics), Computation, Test set, Intermolecular force, Reference data (financial markets), Ab initio, General Physics and Astronomy, Context (language use), Statistical physics, Physical and Theoretical Chemistry, London dispersion force

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca22034b75ec8d84a69506bc6abd139e
https://doi.org/10.1063/5.0042989

المؤلفون: Alexios Koutsoukas, C. David Sherrill, Steven A. Spronk, Daniel L. Cheney, Zachary L. Glick, Derek P. Metcalf

المصدر: The Journal of Chemical Physics. 153:044112

مصطلحات موضوعية: Physics, 010304 chemical physics, Artificial neural network, Computation, Intermolecular force, Ab initio, General Physics and Astronomy, Interaction energy, 010402 general chemistry, 01 natural sciences, Potential energy, 0104 chemical sciences, Test set, 0103 physical sciences, Partition (number theory), Pairwise comparison, Statistical physics, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::256d4b48ff09799a93bfa65cba7ea3e9
https://doi.org/10.1063/5.0011521

المؤلفون: Alexios Koutsoukas, Christopher Keefer, George Chang

المصدر: Journal of chemical information and modeling. 59(1)

مصطلحات موضوعية: Quantitative structure–activity relationship, 010304 chemical physics, Computer science, General Chemical Engineering, In silico, Quantitative Structure-Activity Relationship, General Chemistry, Library and Information Sciences, Ideation, Models, Theoretical, computer.software_genre, 01 natural sciences, 0104 chemical sciences, Computer Science Applications, Data set, Small Molecule Libraries, 010404 medicinal & biomolecular chemistry, Absorption, Physicochemical, 0103 physical sciences, Computer Simulation, Data mining, Matched molecular pair analysis, computer, ADME

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d017c9a957685866e1a6df507760819f
https://pubmed.ncbi.nlm.nih.gov/30497262

المؤلفون: C. David Sherrill, Stephen R. Johnson, Daniel L. Cheney, Brian L. Claus, Derek P. Metcalf, Steven A. Spronk, Deborah A. Loughney, Alexios Koutsoukas

المصدر: The Journal of Chemical Physics. 152:074103

مصطلحات موضوعية: Physics, 010304 chemical physics, Intermolecular force, General Physics and Astronomy, Interaction energy, Electronic structure, 010402 general chemistry, Electrostatics, 01 natural sciences, Symmetry (physics), 0104 chemical sciences, Range (mathematics), Test set, 0103 physical sciences, Statistical physics, Physical and Theoretical Chemistry, Quantum

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::88fc8c9883cd0b9df098f276c969f4c3
https://doi.org/10.1063/1.5142636

المؤلفون: Adriaan P. IJzerman, Shardul Paricharak, David Marcus, David R. Spring, Andreas Bender, Robert C. Glen, Alexios Koutsoukas, Warren R. J. D. Galloway

المصدر: Journal of Chemical Information and Modeling. 54:230-242

مصطلحات موضوعية: Databases, Pharmaceutical, Computer science, General Chemical Engineering, Drug Evaluation, Preclinical, ComputingMethodologies_IMAGEPROCESSINGANDCOMPUTERVISION, Library and Information Sciences, Space (commercial competition), computer.software_genre, Bayes' theorem, Molecular descriptor, Drug Discovery, Diversity assessment, Humans, Computer Simulation, Principal Component Analysis, Molecular Structure, Fingerprint (computing), Computational Biology, Bayes Theorem, General Chemistry, Benchmarking, Computer Science Applications, ComputingMethodologies_PATTERNRECOGNITION, Models, Chemical, Principal component analysis, Data mining, Pharmacophore, computer, Algorithms, Databases, Chemical

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::371e0ddf4d40f545c22e0d12bed9cf79
https://doi.org/10.1021/ci400469u

المؤلفون: Andreas Bender, Mateusz Maciejewski, Georgios Drakakis, Robert C. Glen, Alexios Koutsoukas, Fazlin Mohd Fauzi, Ha P. Nguyen

المصدر: Chemical Biology & Drug Design. 82:252-266

مصطلحات موضوعية: Berberine Alkaloids, Biology, Biochemistry, Small Molecule Libraries, Set (abstract data type), Drug Discovery, Selection (genetic algorithm), Pharmacology, business.industry, Organic Chemistry, Fingerprint (computing), Computational Biology, Proteins, Sampling (statistics), Pattern recognition, Combinatorial chemistry, Chemical space, High-Throughput Screening Assays, Data set, Test set, Molecular Medicine, Artificial intelligence, business, Algorithms, Protein Binding, Diversity (business)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::367ff16232236cb2c4092b35c1917a98
https://doi.org/10.1111/cbdd.12155

المؤلفون: Alexios Koutsoukas, John B. O. Mitchell, Robert C. Glen, Werner Klaffke, Yasaman KalantarMotamedi, Andreas Bender, Robert Lowe, Hamse Y. Mussa

المصدر: Journal of Chemical Information and Modeling. 53:1957-1966

مصطلحات موضوعية: Computer science, General Chemical Engineering, Library and Information Sciences, Ligands, Machine learning, computer.software_genre, Set (abstract data type), Naive Bayes classifier, Bayes' theorem, Drug Discovery, Humans, business.industry, Probabilistic logic, Computational Biology, Proteins, Reproducibility of Results, Bayes Theorem, General Chemistry, chEMBL, Computer Science Applications, Data set, Benchmarking, ComputingMethodologies_PATTERNRECOGNITION, Binary classification, Cheminformatics, Artificial intelligence, business, computer, Algorithms, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44fc7ee1a5371e9bb5fecd0085af47c5
https://doi.org/10.1021/ci300435j

المؤلفون: Andrew Cunningham, Ana Gallegos, Andreas Bender, Alexios Koutsoukas, Roumen Sedefov, Fazlin Mohd Fauzi

المصدر: Human Psychopharmacology: Clinical and Experimental. 28:365-378

مصطلحات موضوعية: Computer science, In silico, Computational biology, Pharmacology, chEMBL, 4-Methylamphetamine, Psychiatry and Mental health, chemistry.chemical_compound, Neurology, Action (philosophy), chemistry, media_common.cataloged_instance, Pharmacology (medical), Neurology (clinical), European union, Applicability domain, media_common

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::eaf9c0d0595d88b3e6fb3f12b563ab89
https://doi.org/10.1002/hup.2322

المؤلفون: Judith M. Rollinger, Alexios Koutsoukas, Johannes Kirchmair, Lora Mak, Lu Tan, Sonia Liggi, Kanthida Kusonmano, Robert C. Glen

المصدر: ResearcherID

مصطلحات موضوعية: Models, Molecular, Drug, media_common.quotation_subject, Antineoplastic Agents, Biology, Bioinformatics, Neoplasms, Drug Discovery, medicine, Animals, Humans, Molecular Targeted Therapy, media_common, Pharmacology, Biological Products, Computational Biology, Cancer, medicine.disease, Chemical space, Drug development, Cheminformatics, Drug Design, Cancer cell, Computer-Aided Design, Identification (biology), Biological network

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58ba88097b8a4ea484a9cb79f6844986
https://doi.org/10.2174/138161213804581855

المؤلفون: Olga Abian, Adrián Velázquez-Campoy, Alexios Koutsoukas, Andreas Bender, Robert C. Glen, Isidro Cortes-Ciriano

المساهمون: Ministerio de Ciencia e Innovación (España), Instituto de Salud Carlos III

المصدر: Digital.CSIC. Repositorio Institucional del CSIC
instname
Digital.CSIC: Repositorio Institucional del CSIC
Consejo Superior de Investigaciones Científicas (CSIC)

مصطلحات موضوعية: Pharmacology, chemistry.chemical_classification, biology, Drug discovery, In silico, Phenotypic screening, Topoisomerase, Organic Chemistry, Pharmaceutical Science, biology.organism_classification, Biochemistry, In vitro, HeLa, Enzyme, chemistry, Drug Discovery, biology.protein, Molecular Medicine, Mode of action

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f550b48d02365c8f3deedfe86aef8b2
https://doi.org/10.1039/c2md20286g

المؤلفون: Sai Nivedita Chandrasekaran, Alexios Koutsoukas, Jun Huan

المصدر: BCB

مصطلحات موضوعية: 0301 basic medicine, Point (typography), Drug discovery, business.industry, Computer science, Multi-task learning, computer.software_genre, Machine learning, 01 natural sciences, 0104 chemical sciences, Task (project management), 010404 medicinal & biomolecular chemistry, 03 medical and health sciences, Consistency (database systems), 030104 developmental biology, Drug-disease, Artificial intelligence, business, computer, Dissemination, Data integration

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8f6d7a73170dd93e09545621faf77913
https://doi.org/10.1145/2975167.2975181

المؤلفون: Chad H. G. Allen, Alexios Koutsoukas, Thérèse E. Malliavin, Andreas Bender, Robert C. Glen, Isidro Cortes-Ciriano, Daniel S. Murrell

المساهمون: Allen, Chad HG [0000-0001-7289-6529], Apollo - University of Cambridge Repository, The Unilever Centre for Molecular Science Informatics - Department of Chemistry [Cambridge, UK], University of Cambridge [UK] (CAM), Bioinformatique structurale - Structural Bioinformatics, Institut Pasteur [Paris]-Centre National de la Recherche Scientifique (CNRS), Imperial College London, Institut Pasteur [Paris] (IP)-Centre National de la Recherche Scientifique (CNRS)

المصدر: Toxicology Research
Toxicology Research, Royal Society of Chemistry, 2016, 5 (3), pp.883-894. ⟨10.1039/c5tx00406c⟩
Toxicology Research, 2016, 5 (3), pp.883-894. ⟨10.1039/c5tx00406c⟩

مصطلحات موضوعية: SELECTION, 0301 basic medicine, Health, Toxicology and Mutagenesis, 21ST-CENTURY, MODELS, DATABASES, Toxicology, ENCODE, computer.software_genre, 0601 Biochemistry and Cell Biology, Data type, Set (abstract data type), 03 medical and health sciences, ENDOTHELIN-1, Science & Technology, [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Structural Biology [q-bio.BM], business.industry, Data domain, Pattern recognition, SCIENCE, IN-SILICO, PERFORMANCE, chEMBL, Chemical space, Random forest, [SDV.BBM.BP]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biophysics, Chemistry, ComputingMethodologies_PATTERNRECOGNITION, 030104 developmental biology, Generic Health Relevance, Pairwise comparison, RISK-ASSESSMENT, Artificial intelligence, Data mining, Patient Safety, [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM], business, Life Sciences & Biomedicine, computer

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9d31891d65a93110ed38da5d2ceaef8
https://www.repository.cam.ac.uk/handle/1810/254449

المؤلفون: Meenakshi Mishra, Jun Huan, Joseph St.Amand, Alexios Koutsoukas

المصدر: Frontiers in Environmental Science, Vol 4 (2016)

مصطلحات موضوعية: 0301 basic medicine, data-mining, tox21 data challenge 2014, Predictive toxicology, predictive toxicology, Toxicology, 03 medical and health sciences, Human health, symbols.namesake, 0302 clinical medicine, Chemical products, lcsh:Environmental sciences, General Environmental Science, lcsh:GE1-350, Drug discovery, Chemistry, Cheminformatics, Pearson product-moment correlation coefficient, 3. Good health, Random forest, Support vector machine, 030104 developmental biology, machine learning, 13. Climate action, in silico, Environmental Science, symbols, Biochemical engineering, 030217 neurology & neurosurgery

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::674779f7fb82fd516a6a07d7edf7bb33
http://journal.frontiersin.org/Journal/10.3389/fenvs.2016.00011/full

المؤلفون: Alan V. Whitmore, Meir Glick, Malcolm P. Young, Steven Zimmer, Jeremy L. Jenkins, Peter J. Bond, Alexios Koutsoukas, Robert C. Glen, Benjamin Simms, Johannes Kirchmair, Andreas Bender

المصدر: Journal of Proteomics. 74:2554-2574

مصطلحات موضوعية: Databases, Factual, Database, Computer science, In silico, Drug Evaluation, Preclinical, Biophysics, A protein, computer.software_genre, Biochemistry, Small molecule, Off targets, Identification (information), Multi target, Drug Design, Animals, Humans, Computer Simulation, Polypharmacology, computer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1eedff528a96b7575544214f01154d2d
https://doi.org/10.1016/j.jprot.2011.05.011

المؤلفون: Alexios Koutsoukas, Robert Lowe, Yasaman KalantarMotamedi, Hamse Y. Mussa, Werner Klaffke, John B. O. Mitchell, Robert C. Glen, Andreas Bender

المصدر: Journal of Chemical Information and Modeling. 54:2180-2182

مصطلحات موضوعية: General Chemical Engineering, General Chemistry, Library and Information Sciences, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f2ccc2a83b6ec249ad154a4637e6ea65
https://doi.org/10.1021/ci500255v

المؤلفون: Sonia, Liggi, Georgios, Drakakis, Alexios, Koutsoukas, Isidro, Cortes-Ciriano, Patricia, Martínez-Alonso, Thérèse E, Malliavin, Adrian, Velazquez-Campoy, Suzanne C, Brewerton, Michael J, Bodkin, David A, Evans, Robert C, Glen, José Alberto, Carrodeguas, Andreas, Bender

المصدر: Future medicinal chemistry. 6(18)

مصطلحات موضوعية: Small Molecule Libraries, Mice, Stem Cells, Animals, Computational Biology, Apoptosis, Computer Simulation

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::a7d66ec96b0916e408f0c9a958ade011
https://pubmed.ncbi.nlm.nih.gov/25531967