CaverDock 1.0
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14610%2F17%3A00098438" target="_blank" >RIV/00216224:14610/17:00098438 - isvavai.cz</a>
Alternative codes found
RIV/00159816:_____/19:00071878
Result on the web
<a href="https://loschmidt.chemi.muni.cz/caverdock/" target="_blank" >https://loschmidt.chemi.muni.cz/caverdock/</a>
DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
CaverDock 1.0
Original language description
CaverDock is a software tool for rapid analysis of transport processes in proteins. It models the transportation of a ligand - a substrate, a product, an inhibitor, a co-factor or a co-solvent - from outside environment into the protein active or binding site and vice versa. The input for the calculation is a protein structure in PDB format and a ligand structure in the PDBQ format. The outputs are ligand’s trajectory and energetic profile. CaverDock implements a novel algorithm which is based on molecular docking and is able to produce contiguous ligand trajectory and estimation of a binding energy along the pathway. The current version of CaverDock uses CAVER for pathway identification and heavily modified Autodock Vina as a docking engine. The tool is much faster than molecular dynamic simulations (2-20 min per job), making it suitable even for virtual screening. The software is extremely easy to use as it requires in its minimalistic configuration the setup for AutoDock Vina and geometry of the tunnel.
Czech name
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Czech description
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Classification
Type
R - Software
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
<a href="/en/project/EF16_026%2F0008451" target="_blank" >EF16_026/0008451: Engineering of new biomaterials and biopharmaceuticals for the diagnosis and treatment of the cerebrovascular and neurodegenerative diseases</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Internal product ID
CaverDock 1.0
Technical parameters
Software je dokončen a uvolněn uživatelům na adrese: https://loschmidt.chemi.muni.cz/caverdock/ kontaktní osoba prof. Damborský, UKB-Kamenice 5/A13, Brno 62500, tel.549493467, jiri@chemi.muni.cz
Economical parameters
Výsledek je využitelný pro design enzymů s vylepšenými katalytickými vlastnostmi. Předpokládáme rovněž využití v oblasti designu nových léčiv. Licence pro akademické pracoviště bude zdarma, diskutována je placená verze pro uživatele z komerční sféry. Poskytnutí licence je diskutováno s Centrem pro transfer technologií MU.
Owner IČO
00216224
Owner name
Masarykova univerzita