المؤلفون: Wouter Heyndrickx, Adam Arany, Jaak Simm, Anastasia Pentina, Noé Sturm, Lina Humbeck, Lewis Mervin, Adam Zalewski, Martijn Oldenhof, Peter Schmidtke, Lukas Friedrich, Regis Loeb, Arina Afanasyeva, Ansgar Schuffenhauer, Yves Moreau, Hugo Ceulemans

المصدر: Artificial Intelligence in the Life Sciences, Vol 3, Iss , Pp 100070- (2023)

مصطلحات موضوعية: Small molecule drug discovery, MELLODDY, QSAR, Federated multitask learning, Applicability domain, Uncertainty, Science (General), Q1-390

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2667318523000144; https://doaj.org/toc/2667-3185

URL الوصول: https://doaj.org/article/c22676311fae4ecf96bc8d92b6788cad

المؤلفون: Lau, Roxanne, Hann, Michael M., Ottmann, Christian

المصدر: Lau , R , Hann , M M & Ottmann , C 2023 , ' Crystal structure and ligandability of the 14-3-3/pyrin interface ' , Biochemical and Biophysical Research Communications , vol. 651 , pp. 1-7 . https://doi.org/10.1016/j.bbrc.2023.02.013

مصطلحات موضوعية: Fragments, Molecular glues, Protein-protein interactions, Small-molecule drug discovery, X-ray crystallography

وصف الملف: application/pdf

الاتاحة: https://research.tue.nl/en/publications/4eeeb44a-33a3-4692-aad2-6c9308353391
https://doi.org/10.1016/j.bbrc.2023.02.013
https://pure.tue.nl/ws/files/281847050/1_s2.0_S0006291X23001730_main.pdf
http://www.scopus.com/inward/record.url?scp=85147804783&partnerID=8YFLogxK

المؤلفون: Michelle Keller, Kristina Schira, Jörg Scheuermann

المصدر: CHIMIA, Vol 76, Iss 5 (2022)

مصطلحات موضوعية: DNA-Encoded Chemical Library, small-molecule drug discovery, affinity-based screening, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://chimia.ch/chimia/article/view/6043; https://doaj.org/toc/0009-4293; https://doaj.org/toc/2673-2424

URL الوصول: https://doaj.org/article/2f204da88ca947c4a205cbe5b5ce05bf

المؤلفون: Roxanne Lau, Michael M. Hann, Christian Ottmann

المساهمون: Chemical Biology, ICMS Core

المصدر: Biochemical and Biophysical Research Communications, 651, 1-7. Academic Press Inc.

مصطلحات موضوعية: Protein-protein interactions, Fragments, Biophysics, Small-molecule drug discovery, Cell Biology, Molecular glues, Molecular Biology, Biochemistry, X-ray crystallography

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca3602436da9139d1a6c605fb7e62aba
https://research.tue.nl/en/publications/4eeeb44a-33a3-4692-aad2-6c9308353391

المؤلفون: Limbocker, Ryan, Staats, Roxine, Chia, Sean, Ruggeri, Francesco S., Mannini, Benedetta, Xu, Catherine K., Perni, Michele, Cascella, Roberta, Bigi, Alessandra, Sasser, Liam R., Block, Natalie R., Wright, Aidan K., Kreiser, Ryan P., Custy, Edward T., Meisl, Georg, Errico, Silvia, Habchi, Johnny, Flagmeier, Patrick, Kartanas, Tadas, Hollows, Jared E., Nguyen, Lam T., LeForte, Kathleen, Barbut, Denise, Kumita, Janet R., Cecchi, Cristina, Zasloff, Michael, Knowles, Tuomas P.J., Dobson, Christopher M., Chiti, Fabrizio, Vendruscolo, Michele

المصدر: Frontiers in Neuroscience 15 (2021) ; ISSN: 1662-4548

مصطلحات موضوعية: Alzheimer’s disease, Parkinson’s disease, aminosterols, amyloid-β, oligomers, protein misfolding diseases, small molecule drug discovery, α-synuclein

وصف الملف: application/pdf

Relation: https://edepot.wur.nl/550520

الاتاحة: https://research.wur.nl/en/publications/squalamine-and-its-derivatives-modulate-the-aggregation-of-amyloi
https://doi.org/10.3389/fnins.2021.680026

المؤلفون: Maria-Anna Trapotsi (10230493), Lewis H. Mervin (3605207), Avid M. Afzal (1880236), Noé Sturm (2041480), Ola Engkvist (1478056), Ian P. Barrett (3115170), Andreas Bender (192334)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Pharmacology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, G-protein-Coupled Receptor 1 family, RF, Cell Morphology Information, multitask Bayesian matrix factorization, chemical structure information, silico MoA analysis, image data, small-molecule drug discovery, compound, AUC, fingerprint-based side information, ECFP, Multitask Bioactivity Predictions, side information, BMF Macau, cell morphology changes

Relation: https://figshare.com/articles/journal_contribution/Comparison_of_Chemical_Structure_and_Cell_Morphology_Information_for_Multitask_Bioactivity_Predictions/14161318

الاتاحة: https://doi.org/10.1021/acs.jcim.0c00864.s001

المؤلفون: Lina Humbeck, Tobias Morawietz, Noe Sturm, Adam Zalewski, Simon Harnqvist, Wouter Heyndrickx, Matthew Holmes, Bernd Beck

المصدر: Molecules; Volume 26; Issue 22; Pages: 6959

مصطلحات موضوعية: machine learning, classification, multi-task learning, federated, weighting, drug design, small molecule drug discovery, MELLODDY

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules26226959

الاتاحة: https://doi.org/10.3390/molecules26226959

المؤلفون: Keiffer, Sébastien, Carneiro, Marta G., Hollander, Johan, Kobayashi, Masakazu, Pogoryelev, Denys, Ab, Eiso, Theisgen, Stephan, Müller, Gerhard, Siegal, Gregg

المصدر: Keiffer , S , Carneiro , M G , Hollander , J , Kobayashi , M , Pogoryelev , D , Ab , E , Theisgen , S , Müller , G & Siegal , G 2020 , ' NMR in target driven drug discovery : why not? ' , Journal of Biomolecular NMR , vol. 74 , no. 10-11 , pp. 521-529 . https://doi.org/10.1007/s10858-020-00343-9

مصطلحات موضوعية: Biophysics, Fragment based drug discovery, Small molecule drug discovery, Structure based drug design, /dk/atira/pure/sustainabledevelopmentgoals/good_health_and_well_being, name=SDG 3 - Good Health and Well-being

الاتاحة: https://research.vu.nl/en/publications/bae125de-2537-4784-92ee-a1d6ed291250
https://doi.org/10.1007/s10858-020-00343-9
https://hdl.handle.net/1871.1/bae125de-2537-4784-92ee-a1d6ed291250
http://www.scopus.com/inward/record.url?scp=85090308513&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85090308513&partnerID=8YFLogxK

المؤلفون: Ackloo, Suzanne, Al-awar, Rima, Amaro, Rommie E, Arrowsmith, Cheryl H., Azevedo, Hatylas, Batey, Robert A., Bengio, Yoshua, Betz, Ulrich A.K., Bologa, Cristian G., Chodera, John D., Cornell, Wendy D., Dunham, Ian, Ecker, Gerhard F., Edfeldt, Kristina, Edwards, Aled M., Gilson, Michael K., Gordijo, Claudia R., Hessler, Gerhard, Hillisch, Alexander, Hogner, Anders, Irwin, John J., Jansen, Johanna M., Kuhn, Daniel, Leach, Andrew R., Lee, Alpha A., Lessel, Uta, Moult, John, Muegge, Ingo, Oprea, Tudor I., Perry, Benjamin G., Riley, Patrick, Saikatendu, Kumar Singh, Santhakumar, Vijayaratnam, Schapira, Matthieu, Scholten, Cora, Todd, Matthew H., Vedadi, Masoud, Volkamer, Andrea, Willson, Timothy M.

مصطلحات موضوعية: computational chemistry, public-private partnership, open science, small molecule drug discovery, in silico design, machine learning, artificial intelligence, hit-finding challenges, CACHE

Relation: https://zenodo.org/communities/eu; https://doi.org/10.5281/zenodo.5576162; https://doi.org/10.5281/zenodo.5576163; oai:zenodo.org:5576163

الاتاحة: https://doi.org/10.5281/zenodo.5576163

المؤلفون: Elena Fattakhova (8974498), Jeremy Hofer (8974467), Juliette DiFlumeri (8974499), Madison Cobb (10660373), Timothy Dando (10660374), Zachary Romisher (10660377), Justin Wellington (10660380), Michael Oravic (8974517), Madison Radnoff (10660383), Sachin Patil (8966957)

مصطلحات موضوعية: Drug Discovery and Drug Delivery Systems, Cancer, Immune checkpoint blockade, PD-1/PD-L1 inhibitors, Pyrvinium, small-molecule drug discovery

Relation: https://figshare.com/articles/preprint/Identification_of_the_FDA-Approved_Drug_Pyrvinium_as_a_Novel_Inhibitor_of_PD-1_PD-L1_Interaction/14438861

الاتاحة: https://doi.org/10.26434/chemrxiv.14438861.v1

المؤلفون: Kouhei Tsumoto, Satoru Nagatoishi, 津本 浩平, 長門石 曉

المصدر: 熱測定 / Netsu Sokutei. 2020, 47(3):90

المؤلفون: Hiroaki Ohno, Hiromichi Fujioka, 大野 浩章, 藤岡 弘道

المصدر: MEDCHEM NEWS. 2019, 29(4):165

المؤلفون: Takeshi Shiota, 塩田 武司

المصدر: MEDCHEM NEWS. 2018, 28(4):154

المؤلفون: Mahmoud, Ayman M, Wilkinson, Fiona L, Jones, Alan M, Wilkinson, James A, Romero, Miguel, Duarte, Juan, Alexander, M Yvonne

مصطلحات موضوعية: Endothelial dysfunction, Glycomimetics, Heparan sulfate, Oxidative stress, Small molecule drug discovery, Animals, Antioxidant Response Elements, Aorta, Cell Survival, Endothelium, Vascular, Human Umbilical Vein Endothelial Cells, Lipids, Male, Mice, Inbred BALB C, Models, Biological, NADPH Oxidases, NF-E2-Related Factor 2, Nitric Oxide, Nitric Oxide Synthase Type III, Palmitic Acid, Phosphorylation, Polysaccharides, Protective Agents, Proto-Oncogene Proteins c-akt, RNA, Messenger, Reactive Oxygen Species

Relation: http://hdl.handle.net/10668/10387; https://e-space.mmu.ac.uk/617078/3/Manuscript%20BBA-R1%20%282%29.pdf

الاتاحة: http://hdl.handle.net/10668/10387
https://doi.org/10.1016/j.bbagen.2016.08.013
https://e-space.mmu.ac.uk/617078/3/Manuscript%20BBA-R1%20%282%29.pdf

المؤلفون: Tobias Morawietz, Matthew Holmes, Bernd Beck, Wouter Heyndrickx, Simon Harnqvist, Adam Zalewski, Noé Sturm, Lina Humbeck

المصدر: Molecules, Vol 26, Iss 6959, p 6959 (2021)
MDPI molecules
Molecules; Volume 26; Issue 22; Pages: 6959
Molecules

مصطلحات موضوعية: Computer science, Generalization, drug design, Pharmaceutical Science, Multi-task learning, multi-task learning, Organic chemistry, Machine learning, computer.software_genre, Article, Federated learning, Analytical Chemistry, Task (project management), Small Molecule Libraries, federated, QD241-441, Drug Discovery, Humans, Physical and Theoretical Chemistry, small molecule drug discovery, machine learning, classification, weighting, MELLODDY, business.industry, Class (biology), Weighting, Chemistry (miscellaneous), Molecular Medicine, Artificial intelligence, business, Real world data, computer

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40a209c721235df6f6f566020b9b934b
https://www.mdpi.com/1420-3049/26/22/6959

المؤلفون: Suzanne Ackloo, Rima Al-awar, Rommie E. Amaro, Cheryl H. Arrowsmith, Hatylas Azevedo, Robert A. Batey, Yoshua Bengio, Ulrich A.K. Betz, Cristian G. Bologa, John D. Chodera, Wendy D. Cornell, Ian Dunham, Gerhard F. Ecker, Kristina Edfeldt, Aled M. Edwards, Michael K. Gilson, Claudia R. Gordijo, Gerhard Hessler, Alexander Hillisch, Anders Hogner, John J. Irwin, Johanna M. Jansen, Daniel Kuhn, Andrew R. Leach, Alpha A. Lee, Uta Lessel, John Moult, Ingo Muegge, Tudor I. Oprea, Benjamin G. Perry, Patrick Riley, Kumar Singh Saikatendu, Vijayaratnam Santhakumar, Matthieu Schapira, Cora Scholten, Matthew H. Todd, Masoud Vedadi, Andrea Volkamer, Timothy M. Willson

مصطلحات موضوعية: public-private partnership, machine learning, in silico design, CACHE, open science, small molecule drug discovery, artificial intelligence, computational chemistry, hit-finding challenges

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14ff20377f97c4f069e09484e87a7f2c
https://doi.org/10.26434/chemrxiv-2021-rzq4n

المؤلفون: Kouhei Tsumoto, Satoru Nagatoishi, 津本 浩平, 長門石 曉

المصدر: 熱測定 / Netsu Sokutei. 2017, 44(4):164

المؤلفون: Ryan, Limbocker, Roxine, Staats, Sean, Chia, Francesco, S Ruggeri, Mannini, Benedetta, Catherine, K Xu, Michele, Perni, Cascella, Roberta, Bigi, Alessandra, Liam, R Sasser, Natalie, R Block, Aidan, K Wright, Ryan, P Kreiser, Edward, T Custy, Georg, Meisl, Errico, Silvia, Johnny, Habchi, Patrick, Flagmeier, Tadas, Kartanas, Jared, E Hollows, Lam, T Nguyen, Kathleen, LeForte, Denise, Barbut, Janet, R Kumita, Cecchi, Cristina, Michael, Zasloff, Tuomas P, J Knowles, Christopher, M Dobson, Chiti, Fabrizio, Michele, Vendruscolo

مصطلحات موضوعية: Protein misfolding diseases, amyloid-β, Alzheimer's disease, α-Synuclein, Parkinson's disease, oligomers, aminosterols, Small molecule drug discovery

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od_______310::20135c160e135cc3079e94c85636c1a6
http://hdl.handle.net/2158/1235390

المؤلفون: Tsutomu Kamiyama, 神山 務

المصدر: MEDCHEM NEWS. 2017, 27(1):14

المؤلفون: Ryan Limbocker (5464622), Roxine Staats (10990437), Sean Chia (2402515), Francesco S. Ruggeri (5620541), Benedetta Mannini (233125), Catherine K. Xu (9542180), Michele Perni (517160), Roberta Cascella (517162), Alessandra Bigi (2105479), Liam R. Sasser (10990440), Natalie R. Block (10990443), Aidan K. Wright (10990446), Ryan P. Kreiser (10990449), Edward T. Custy (10990452), Georg Meisl (1474477), Silvia Errico (10990455), Johnny Habchi (245452), Patrick Flagmeier (1683409), Tadas Kartanas (4570261), Jared E. Hollows (10990458), Lam T. Nguyen (4006595), Kathleen LeForte (10990461), Denise Barbut (5464619), Janet R. Kumita (212087), Cristina Cecchi (517164), Michael Zasloff (1311195), Tuomas P. J. Knowles (7319003), Christopher M. Dobson (181572), Fabrizio Chiti (233135), Michele Vendruscolo (68357)

مصطلحات موضوعية: Neuroscience, Biological Engineering, Developmental Biology, Stem Cells, Artificial Intelligence and Image Processing, Endocrinology, Radiology and Organ Imaging, Autonomic Nervous System, Cellular Nervous System, Central Nervous System, Sensory Systems, Clinical Nursing: Tertiary (Rehabilitative), Decision Making, Rehabilitation Engineering, Biomedical Engineering not elsewhere classified, Signal Processing, Neurogenetics, Image Processing, protein misfolding diseases, amyloid-β, Alzheimer’s disease, α-synuclein, Parkinson’s disease, oligomers, aminosterols, small molecule drug discovery

Relation: https://figshare.com/articles/dataset/Data_Sheet_1_Squalamine_and_Its_Derivatives_Modulate_the_Aggregation_of_Amyloid-_and_-Synuclein_and_Suppress_the_Toxicity_of_Their_Oligomers_PDF/14804658

الاتاحة: https://doi.org/10.3389/fnins.2021.680026.s001