المؤلفون: Karla Gonzalez-Ponce, Carolina Horta Andrade, Fiona Hunter, Johannes Kirchmair, Karina Martinez-Mayorga, José L. Medina-Franco, Matthias Rarey, Alexander Tropsha, Alexandre Varnek, Barbara Zdrazil

المصدر: Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-8 (2023)

مصطلحات موضوعية: Exploratory data analysis, Chemography, On-demand compound catalogs, Natural products, ChEMBL, Zika, 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/c9a69d2acfea4f7f825f83006b877516

المؤلفون: Christine Orengo, Sameer Velankar, Shoshana Wodak, Vincent Zoete, Alexandre M.J.J. Bonvin, Arne Elofsson, K. Anton Feenstra, Dietland L. Gerloff, Thomas Hamelryck, John M. Hancock, Manuela Helmer-Citterich, Adam Hospital, Modesto Orozco, Anastassis Perrakis, Matthias Rarey, Claudio Soares, Joel L. Sussman, Janet M. Thornton, Pierre Tuffery, Gabor Tusnady, Rikkert Wierenga, Tiina Salminen, Bohdan Schneider

المصدر: F1000Research, Vol 9 (2020)

مصطلحات موضوعية: Medicine, Science

وصف الملف: electronic resource

Relation: https://f1000research.com/articles/9-278/v1; https://doaj.org/toc/2046-1402

URL الوصول: https://doaj.org/article/1660ea70c64c4317965e8da16a60148b

المؤلفون: Justin Lübbers, Uta Lessel, Matthias Rarey

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Evolutionary Biology, Sociology, Developmental Biology, Virology, Computational Biology, Environmental Sciences not elsewhere classified, Astronomical and Space Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, six established make, house fragment space, defined molecular structures, chemical fragment spaces, every property bin, ideal search spaces, drug design projects, exact property distributions, property distributions, search algorithms, ideal tool, spaceprop algorithm, smarts patterns, rotatable bonds, present spaceprop2

Relation: https://figshare.com/articles/journal_contribution/Enhanced_Calculation_of_Property_Distributions_in_Chemical_Fragment_Spaces/25386492

الاتاحة: https://doi.org/10.1021/acs.jcim.4c00147.s001

المؤلفون: Joel Graef, Christiane Ehrt, Thorben Reim, Matthias Rarey

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Biotechnology, Developmental Biology, Cancer, Inorganic Chemistry, Infectious Diseases, Astronomical and Space Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, two interacting chains, structurally unrelated proteins, discovering new drugs, compares interface residues, comparing predicted interfaces, structurally similar protein, one predicted interface, two protein interfaces, protein interfaces analyzing, protein interfaces, considering interfaces, protein function, known protein, present pimine, made dataset, early enrichment, driven identification, carbon atoms

Relation: https://figshare.com/articles/journal_contribution/Database-Driven_Identification_of_Structurally_Similar_Protein-Protein_Interfaces/25393269

الاتاحة: https://doi.org/10.1021/acs.jcim.3c01462.s001

المؤلفون: Uschi Dolfus, Hans Briem, Torben Gutermuth, Matthias Rarey

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, second major release, lead structures synthesizability, guide structural modifications, full modification control, different exchange functions, bioisosteric linker structures, provided retrosynthetic route, incorporating user knowledge, retrosynthetic route, expert knowledge, retrosynthetic routes, user ’, target compound, synthetic accessibility, software tool, simple examples, silico <, paper describes, optimization process, often considered, modern computer, guided optimization

Relation: https://figshare.com/articles/journal_contribution/Full_Modification_Control_over_Retrosynthetic_Routes_for_Guided_Optimization_of_Lead_Structures/24480367

الاتاحة: https://doi.org/10.1021/acs.jcim.3c01155.s001
https://figshare.com/articles/journal_contribution/Full_Modification_Control_over_Retrosynthetic_Routes_for_Guided_Optimization_of_Lead_Structures/24480367

المؤلفون: Florian Flachsenberg, Christiane Ehrt, Torben Gutermuth, Matthias Rarey

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, success rate increases, filtered data set, based drug design, involves manual steps, binding sites extracted, jamda workflow finds, pdbscan22 data set, jamda preprocessing pipeline, pdb molecular docking, jamda docking workflow, docking workflow, jamda preprocessing, manual intervention, docking performance, binding site, complete pdb, top rank, standard technique, small molecule, sbdd ), realistic estimate, protein ), pdb structure

Relation: https://figshare.com/articles/journal_contribution/Redocking_the_PDB/24851207

الاتاحة: https://doi.org/10.1021/acs.jcim.3c01573.s001
https://figshare.com/articles/journal_contribution/Redocking_the_PDB/24851207

المؤلفون: Tobias Harren (12003898), Hans Matter (1943974), Gerhard Hessler (1830418), Matthias Rarey (1425577), Christoph Grebner (1478161)

مصطلحات موضوعية: Biochemistry, Genetics, Molecular Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Information Systems not elsewhere classified, ray crystal structures, deep neural networks, box character hinders, combining dnn models, silico models based, powerful interpretation methods, based methods, underlying models, underlying sar, structural features, predicting activities, new molecules, interpretation gap, inherent black, easily understandable, available x, associated data

Relation: https://figshare.com/articles/journal_contribution/Interpretation_of_Structure_Activity_Relationships_in_Real-World_Drug_Design_Data_Sets_Using_Explainable_Artificial_Intelligence/19072852

الاتاحة: https://doi.org/10.1021/acs.jcim.1c01263.s001

المؤلفون: Joel Graef, Christiane Ehrt, Matthias Rarey

المصدر: Journal of Chemical Information and Modeling. 63:3128-3137

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

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::7d2cbe96281678f2845302443259db5c
https://doi.org/10.1021/acs.jcim.3c00336

المؤلفون: Torben Gutermuth, Jochen Sieg, Tim Stohn, Matthias Rarey

المصدر: Journal of Chemical Information and Modeling. 63:2573-2585

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

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::5db3138e9c90dba45f84bcc9605fe8b3
https://doi.org/10.1021/acs.jcim.3c00100

المؤلفون: Uschi Dolfus, Christian Meyenburg, Hans Briem, Matthias Rarey

المصدر: Journal of Computer-Aided Molecular Design. 37:1-16

مصطلحات موضوعية: Drug Discovery, Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::592d5c86b44a5ad761eb8d044b795e69
https://doi.org/10.1007/s10822-022-00485-y

المؤلفون: Patrick Penner, Virginie Martiny, Louis Bellmann, Florian Flachsenberg, Marcus Gastreich, Isabelle Theret, Christophe Meyer, Matthias Rarey

المصدر: Journal of Computer-Aided Molecular Design. 36:639-651

مصطلحات موضوعية: Drug Design, Drug Discovery, Physical and Theoretical Chemistry, Ligands, Algorithms, Software, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71756de76e70865a02d83907fa964f55
https://doi.org/10.1007/s10822-022-00469-y

المؤلفون: Uschi Dolfus, Hans Briem, Matthias Rarey

المصدر: Journal of Chemical Information and Modeling. 62:3565-3576

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

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ede77baa175590f883202de9811d4b53
https://doi.org/10.1021/acs.jcim.2c00246

المؤلفون: Raphael Klein, Matthias Rarey, Robert Schmidt

المصدر: Journal of Chemical Information and Modeling. 62:2133-2150

مصطلحات موضوعية: Space technology, Theoretical computer science, Similarity (geometry), Drug discovery, Computer science, Drawing board, General Chemical Engineering, General Chemistry, Library and Information Sciences, Space (mathematics), Computer Science Applications, Fragment (logic), Drug Discovery, Enumeration, Substructure

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::997ecfc48b9f81595d6f59af4a5aaa91
https://doi.org/10.1021/acs.jcim.1c00640

المؤلفون: Sophia Hönig, Wolf-Guido Bolick, Daniel Kuhn, Lukas Friedrich, Emanuel Ehmki, Thomas Fuchß, Birgitta Leuthner, Friedrich Rippmann, Matthias Rarey

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::be83cf17223fbc60e04fdd776cd4a511
https://doi.org/10.21203/rs.3.rs-1836491/v1

المؤلفون: Sophia M. N. Hönig, Christian Lemmen, Matthias Rarey

المصدر: WIREs Computational Molecular Science. 13

مصطلحات موضوعية: Computational Mathematics, Materials Chemistry, Physical and Theoretical Chemistry, Biochemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c159fa40e3647513c6eb3f7d082a0b87
https://doi.org/10.1002/wcms.1640

المؤلفون: Uschi Dolfus, Hans Briem, Matthias Rarey

المصدر: Journal of chemical information and modeling. 62(19)

مصطلحات موضوعية: Databases, Factual, Computers, General Chemical Engineering, General Chemistry, Chemistry Techniques, Synthetic, Library and Information Sciences, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d1af8dcf4bcb9eb9a448ccab574696f
https://pubmed.ncbi.nlm.nih.gov/36169383

المؤلفون: Malte Korn, Christiane Ehrt, Fiorella Ruggiu, Marcus Gastreich, Matthias Rarey

المصدر: Current Opinion in Structural Biology. 80:102578

مصطلحات موضوعية: Structural Biology, Molecular Biology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::7de23fb06b536478eca8658262a2590b
https://doi.org/10.1016/j.sbi.2023.102578

المؤلفون: Florian Flachsenberg, Matthias Rarey

المصدر: Journal of Computational Chemistry. 42:1095-1100

مصطلحات موضوعية: 010304 chemical physics, Computer science, General Chemistry, Function (mathematics), Stride length, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computational Mathematics, Broyden–Fletcher–Goldfarb–Shanno algorithm, 0103 physical sciences, Key (cryptography), Feature (machine learning), Domain knowledge, Element (category theory), Algorithm, Selection (genetic algorithm)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::168820ee4d9ae9ad22ce092e7c589582
https://doi.org/10.1002/jcc.26522

المؤلفون: Raphael Klein, Matthias Rarey, Louis Bellmann

المصدر: Journal of chemical information and modeling. 62(11)

مصطلحات موضوعية: Small Molecule Libraries, General Chemical Engineering, Combinatorial Chemistry Techniques, General Chemistry, Library and Information Sciences, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f85a20a405eb79fe391ac683899396c
https://pubmed.ncbi.nlm.nih.gov/35653228

المؤلفون: Matthias Rarey, Florian Flachsenberg, Kai Sommer, Agnes Meyder, Patrick Penner

المصدر: Journal of Chemical Information and Modeling. 60:6502-6522

مصطلحات موضوعية: 010304 chemical physics, Computer science, General Chemical Engineering, Locality, General Chemistry, Library and Information Sciences, Stride length, 01 natural sciences, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Gradient based algorithm, Broyden–Fletcher–Goldfarb–Shanno algorithm, 0103 physical sciences, Pose prediction, Algorithm, Protein ligand

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::9e826a5529b281f4e903efcd6b6ada98
https://doi.org/10.1021/acs.jcim.0c01095