J 2022

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

MUSIL, Miloš; Andrej JEŽÍK; Marie HAMŠÍKOVÁ; Jan ŠTOURAČ; Jakub GALGONEK et al.

Basic information

Original name

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

Authors

MUSIL, Miloš; Andrej JEŽÍK; Marie HAMŠÍKOVÁ; Jan ŠTOURAČ; Jakub GALGONEK; Saltuk Mustafa EYRILMEZ; Jiri VONDRASEK; Jiří DAMBORSKÝ and David BEDNÁŘ

Edition

Computational and Structural Biotechnology Journal, Amsterdam, Elsevier, 2022, 2001-0370

Other information

Language

English

Type of outcome

Article in a journal

Country of publisher

Netherlands

Confidentiality degree

is not subject to a state or trade secret

References:

URL

Marked to be transferred to RIV

Yes

RIV identification code

RIV/00216224:14310/22:00127528

Organization

Přírodovědecká fakulta – Repository – Repository

DOI

https://doi.org/10.1016/j.csbj.2022.11.031

UT WoS

000913258100011

EID Scopus

2-s2.0-85142724459

Keywords in English

Caver; CaverDock; FDA-approved drug; Channel; Tunnel; Virtual screening; Web

Links

EF17_043/0009632, research and development project. GJ20-15915Y, research and development project. LM2018140, research and development project. LX22NPO5102, research and development project. 814418, interní kód Repo. 857560, interní kód Repo. ELIXIR-CZ II, large research infrastructures.
Changed: 5/3/2026 00:50, RNDr. Daniel Jakubík

Abstract

In the original language

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.
Displayed: 4/5/2026 11:12