MolModa: accessible and secure molecular docking in a web browser.
| Autor: | Kochnev Y; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, USA., Ahmed M; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, USA., Maldonado AM; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, USA., Durrant JD; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, USA. |
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| Jazyk: | angličtina |
| Zdroj: | Nucleic acids research [Nucleic Acids Res] 2024 Jul 05; Vol. 52 (W1), pp. W498-W506. |
| DOI: | 10.1093/nar/gkae406 |
| Abstrakt: | Molecular docking advances early-stage drug discovery by predicting the geometries and affinities of small-molecule compounds bound to drug-target receptors, predictions that researchers can leverage in prioritizing drug candidates for experimental testing. Unfortunately, existing docking tools often suffer from poor usability, data security, and maintainability, limiting broader adoption. Additionally, the complexity of the docking process, which requires users to execute a series of specialized steps, often poses a substantial barrier for non-expert users. Here, we introduce MolModa, a secure, accessible environment where users can perform molecular docking entirely in their web browsers. We provide two case studies that illustrate how MolModa provides valuable biological insights. We further compare MolModa to other docking tools to highlight its strengths and limitations. MolModa is available free of charge for academic and commercial use, without login or registration, at https://durrantlab.com/molmoda. (© The Author(s) 2024. Published by Oxford University Press on behalf of Nucleic Acids Research.) |
| Databáze: | MEDLINE |
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