pyCaverDock: Python implementation of the popular tool for analysis of ligand transport with advanced caching and batch calculation support
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F23%3A10252784" target="_blank" >RIV/61989100:27740/23:10252784 - isvavai.cz</a>
Alternative codes found
RIV/00216224:14310/23:00131665 RIV/00159816:_____/23:00079692
Result on the web
<a href="https://academic.oup.com/bioinformatics/article/39/8/btad443/7227070?login=false" target="_blank" >https://academic.oup.com/bioinformatics/article/39/8/btad443/7227070?login=false</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1093/bioinformatics/btad443" target="_blank" >10.1093/bioinformatics/btad443</a>
Alternative languages
Result language
angličtina
Original language name
pyCaverDock: Python implementation of the popular tool for analysis of ligand transport with advanced caching and batch calculation support
Original language description
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 .
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Bioinformatics
ISSN
1367-4803
e-ISSN
1367-4811
Volume of the periodical
39
Issue of the periodical within the volume
8
Country of publishing house
GB - UNITED KINGDOM
Number of pages
3
Pages from-to
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UT code for WoS article
001042098900001
EID of the result in the Scopus database
2-s2.0-85166442155