Artikel dengan mandat akses publik - Matthias RareyPelajari lebih lanjut
Tidak tersedia di mana pun: 14
Large-scale analysis of hydrogen bond interaction patterns in protein–ligand interfaces
E Nittinger, T Inhester, S Bietz, A Meyder, KT Schomburg, G Lange, ...
Journal of Medicinal Chemistry 60 (10), 4245-4257, 2017
Mandat: Federal Ministry of Education and Research, Germany
Estimating electron density support for individual atoms and molecular fragments in X-ray structures
A Meyder, E Nittinger, G Lange, R Klein, M Rarey
Journal of chemical information and modeling 57 (10), 2437-2447, 2017
Mandat: Federal Ministry of Education and Research, Germany
Binding site detection remastered: enabling fast, robust, and reliable binding site detection and descriptor calculation with DoGSite3
J Graef, C Ehrt, M Rarey
Journal of Chemical Information and Modeling 63 (10), 3128-3137, 2023
Mandat: Helmholtz Association, Federal Ministry of Education and Research, Germany
Interpretation of structure–activity relationships in real-world drug design data sets using explainable artificial intelligence
T Harren, H Matter, G Hessler, M Rarey, C Grebner
Journal of Chemical Information and Modeling 62 (3), 447-462, 2022
Mandat: US National Institutes of Health, German Research Foundation
Feasibility of active machine learning for multiclass compound classification
T Lang, F Flachsenberg, U von Luxburg, M Rarey
Journal of chemical information and modeling 56 (1), 12-20, 2016
Mandat: German Research Foundation
Placement of water molecules in protein structures: from large-scale evaluations to single-case examples
E Nittinger, F Flachsenberg, S Bietz, G Lange, R Klein, M Rarey
Journal of Chemical Information and Modeling 58 (8), 1625-1637, 2018
Mandat: Federal Ministry of Education and Research, Germany
Fully automated flexible docking of ligands into flexible synthetic receptors using forward and inverse docking strategies
A Kämper, J Apostolakis, M Rarey, CM Marian, T Lengauer
Journal of chemical information and modeling 46 (2), 903-911, 2006
Mandat: German Research Foundation
Connected subgraph fingerprints: representing molecules using exhaustive subgraph enumeration
L Bellmann, P Penner, M Rarey
Journal of chemical information and modeling 59 (11), 4625-4635, 2019
Mandat: US National Institutes of Health
Searching geometric patterns in protein binding sites and their application to data mining in protein kinase structures
J Graef, C Ehrt, K Diedrich, M Poppinga, N Ritter, M Rarey
Journal of medicinal chemistry 65 (2), 1384-1395, 2021
Mandat: Helmholtz Association, Federal Ministry of Education and Research, Germany
Redocking the PDB
F Flachsenberg, C Ehrt, T Gutermuth, M Rarey
Journal of chemical information and modeling 64 (1), 219-237, 2023
Mandat: Helmholtz Association
Modeling with alternate locations in X-ray protein structures
T Gutermuth, J Sieg, T Stohn, M Rarey
Journal of chemical information and modeling 63 (8), 2573-2585, 2023
Mandat: Federal Ministry of Education and Research, Germany
The art of compiling protein binding site ensembles
S Bietz, R Fährrolfes, M Rarey
Molecular Informatics 35 (11-12), 593-598, 2016
Mandat: Federal Ministry of Education and Research, Germany
Searching similar local 3D micro-environments in protein structure databases with MicroMiner
J Sieg, M Rarey
Briefings in Bioinformatics 24 (6), bbad357, 2023
Mandat: Federal Ministry of Education and Research, Germany
Prediction of protein mutation effects based on dehydration and hydrogen bonding–A large‐scale study
KT Schomburg, E Nittinger, A Meyder, S Bietz, N Schneider, G Lange, ...
Proteins: Structure, Function, and Bioinformatics 85 (8), 1550-1566, 2017
Mandat: Federal Ministry of Education and Research, Germany
Tersedia di suatu tempat: 19
X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease
S Günther, PYA Reinke, Y Fernández-García, J Lieske, TJ Lane, HM Ginn, ...
Science 372 (6542), 642-646, 2021
Mandat: German Research Foundation, Fraunhofer-Gesellschaft, Helmholtz Association …
ProteinsPlus: a web portal for structure analysis of macromolecules
R Fährrolfes, S Bietz, F Flachsenberg, A Meyder, E Nittinger, T Otto, ...
Nucleic acids research 45 (W1), W337-W343, 2017
Mandat: Federal Ministry of Education and Research, Germany
ProteinsPlus: interactive analysis of protein–ligand binding interfaces
K Schöning-Stierand, K Diedrich, R Fährrolfes, F Flachsenberg, A Meyder, ...
Nucleic acids research 48 (W1), W48-W53, 2020
Mandat: Federal Ministry of Education and Research, Germany
ProteinsPlus: a comprehensive collection of web-based molecular modeling tools
K Schöning-Stierand, K Diedrich, C Ehrt, F Flachsenberg, J Graef, J Sieg, ...
Nucleic Acids Research 50 (W1), W611-W615, 2022
Mandat: Helmholtz Association, Federal Ministry of Education and Research, Germany
PoseEdit: Enhanced ligand binding mode communication by interactive 2D diagrams
K Diedrich, B Krause, O Berg, M Rarey
Journal of Computer-Aided Molecular Design 37 (10), 491-503, 2023
Mandat: Federal Ministry of Education and Research, Germany
Navigating large chemical spaces in early-phase drug discovery
M Korn, C Ehrt, F Ruggiu, M Gastreich, M Rarey
Current Opinion in Structural Biology 80, 102578, 2023
Mandat: German Research Foundation, Helmholtz Association
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