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EasyVS: a user-friendly web-based tool for molecule library selection and structure-based virtual screening.

Douglas E V Pires^1,2,3, Wandré N P Veloso⁴, YooChan Myung^2,3

¹School of Computing and Information Systems, University of Melbourne, Melbourne 3010, Australia.

Bioinformatics (Oxford, England)

|May 14, 2020

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EasyVS is a web platform simplifying molecule library selection and virtual screening. It enables users to select protein targets, tailor molecule libraries, and perform docking with an intuitive interface.

Area of Science:

Computational chemistry
Drug discovery
Bioinformatics

Background:

Virtual screening is crucial for identifying drug candidates.
Selecting appropriate molecule libraries and protein targets is complex.
Existing tools often lack an integrated and user-friendly workflow.

Purpose of the Study:

To develop a web-based platform, EasyVS, for streamlined molecule library selection and virtual screening.
To provide an intuitive interface for researchers to perform docking studies efficiently.

Main Methods:

EasyVS integrates protein target selection, molecule library tailoring, and docking simulation.
The platform offers filtering by molecule properties and clustering by similarity.
Users can personalize docking parameters for customized screening.

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Main Results:

EasyVS simplifies the process from target selection to docking visualization.
The platform facilitates efficient screening of purchasable molecule libraries.
It allows for property-based filtering and similarity clustering of molecules.

Conclusions:

EasyVS provides an accessible and efficient solution for virtual screening.
The tool empowers researchers to accelerate drug discovery workflows.
Its user-friendly design democratizes advanced computational chemistry techniques.