Fully automated virtual screening pipeline of FDA-approved drugs using Caver Web

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00565346" target="_blank" >RIV/61388963:_____/22:00565346 - isvavai.cz</a>
Alternative codes found
RIV/00159816:_____/22:00077766 RIV/00216224:14310/22:00127528 RIV/00216305:26230/22:PU146769
Result on the web
<a href="https://doi.org/10.1016/j.csbj.2022.11.031" target="_blank" >https://doi.org/10.1016/j.csbj.2022.11.031</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.csbj.2022.11.031" target="_blank" >10.1016/j.csbj.2022.11.031</a>

Result language
angličtina
Original language name
Fully automated virtual screening pipeline of FDA-approved drugs using Caver Web
Original language description
Protein tunnels are essential in transporting small molecules into the active sites of enzymes. Tunnels' geometrical and physico-chemical properties influence the transport process. The tunnels are attractive hot spots for protein engineering and drug development. However, studying the ligand binding and unbinding using experimental techniques is challenging, while in silico methods come with their limitations, especially in the case of resource-demanding virtual screening pipelines. Caver Web 1.2 is a new version of the web server combining the capabilities for the detection of protein tunnels with the calculation of the ligand trajectories. The new version of the Caver Web server was expanded with the ability to fetch novel ligands from the Integrated Database of Small Molecules and with the fully automated virtual screening pipeline allowing for the fast evaluation of the predefined set of over 4,300 currently approved drugs. The virtual screening pipeline is accompanied by a comprehensive user interface, making it a viable service for the broader spectrum of companies and the academic user community. The web server is freely available for academic use at https://loschmidt.chemi.muni.cz/caverweb.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)