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pyCaverDock: Python implementation of the popular tool for analysis of ligand transport with advanced caching and batch calculation support

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VÁVRA Ondřej BERANEK Jakub ŠTOURAČ Jan SURKOVSKY Martin FILIPOVIČ Jiří DAMBORSKÝ Jiří MARTINOVIC Jan BEDNÁŘ David

Rok publikování 2023
Druh Článek v odborném periodiku
Časopis / Zdroj Bioinformatics
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
www https://academic.oup.com/bioinformatics/article/39/8/btad443/7227070?login=true
Doi http://dx.doi.org/10.1093/bioinformatics/btad443
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Přiložené soubory
Popis Access pathways in enzymes are crucial for the passage of substrates and products of catalysed reactions. The process can be studied by computational means with variable degrees of precision. Our in-house approximative method CaverDock provides a fast and easy way to set up and run ligand binding and unbinding calculations through protein tunnels and channels. Here we introduce pyCaverDock, a Python3 API designed to improve user experience with the tool and further facilitate the ligand transport analyses. The API enables users to simplify the steps needed to use CaverDock, from automatizing setup processes to designing screening pipelines.Availability and implementationpyCaverDock API is implemented in Python 3 and is freely available with detailed documentation and practical examples at .
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