Academic Journal
ReverseDock: a web server for blind docking of a single ligand to multiple protein targets using AutoDock Vina
| العنوان: | ReverseDock: a web server for blind docking of a single ligand to multiple protein targets using AutoDock Vina |
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| المؤلفون: | Krause, Fabian, Voigt, Karsten, Di Ventura, Barbara, Öztürk, Mehmet Ali |
| المصدر: | Frontiers in molecular biosciences. - 10 (2023) , 1243970, ISSN: 2296-889X |
| سنة النشر: | 2023 |
| المجموعة: | University of Freiburg: FreiDok |
| الوصف: | Several platforms exist to perform molecular docking to computationally predict binders to a specific protein target from a library of ligands. The reverse, that is, docking a single ligand to various protein targets, can currently be done by very few web servers, which limits the search to a small set of pre-selected human proteins. However, the possibility to in silico predict which targets a compound identified in a high-throughput drug screen bind would help optimize and reduce the costs of the experimental workflow needed to reveal the molecular mechanism of action of a ligand. Here, we present ReverseDock, a blind docking web server based on AutoDock Vina specifically designed to allow users with no computational expertise to dock a ligand to 100 protein structures of their choice. ReverseDock increases the number and type of proteins a ligand can be docked to, making the task of in silico docking of a ligand to entire families of proteins straightforward. We envision ReverseDock will support researchers by providing the possibility to apply inverse docking computations using web browser. ReverseDock is available at: https://reversedock.biologie.uni-freiburg.de/ |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | |
| اللغة: | English |
| Relation: | https://freidok.uni-freiburg.de/data/246715 |
| DOI: | 10.3389/fmolb.2023.1243970 |
| الاتاحة: | https://freidok.uni-freiburg.de/data/246715 https://nbn-resolving.org/urn:nbn:de:bsz:25-freidok-2467158 https://doi.org/10.3389/fmolb.2023.1243970 https://freidok.uni-freiburg.de/dnb/download/246715 |
| Rights: | free |
| رقم الانضمام: | edsbas.530A7CB0 |
| قاعدة البيانات: | BASE |
| DOI: | 10.3389/fmolb.2023.1243970 |
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