On-the-Fly Integration of Data from a Spin-Diffusion-Based NMR Experiment into Protein–Ligand Docking

Author:

Onila Ionut12,ten Brink Tim2,Fredriksson Kai12,Codutti Luca3,Mazur Adam4,Griesinger Christian4,Carlomagno Teresa35,Exner Thomas E.12

Affiliation:

1. Institute of Pharmacy, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany

2. Department of Chemistry and Zukunftskolleg, Universität Konstanz, 78457 Konstanz, Germany

3. Structural and Computational Biology Unit, EMBL, Meyerhofstrasse 1, 69117 Heidelberg, Germany

4. Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany

5. Helmholtz Centre for Infection Research, Inhoffenstraße 7, 38124 Braunschweig, Germany

Funder

Bundesministerium für Bildung und Forschung

Max-Planck-Gesellschaft

Publisher

American Chemical Society (ACS)

Subject

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

Cited by 8 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. VirtualFlow Ants—Ultra-Large Virtual Screenings with Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization;International Journal of Molecular Sciences;2021-05-28

2. Determination of protein–ligand binding modes using fast multi-dimensional NMR with hyperpolarization;Chemical Science;2020

3. Molecular docking data preparation tool;Saratov Fall Meeting 2018: Computations and Data Analysis: from Nanoscale Tools to Brain Functions;2019-06-03

4. NMR studies of ligand binding;Current Opinion in Structural Biology;2018-02

5. Predictive Power of Different Types of Experimental Restraints in Small Molecule Docking: A Review;Journal of Chemical Information and Modeling;2018-01-18

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