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MTiOpenScreen: a web server for structure-based virtual screening.

Céline M Labbé¹, Julien Rey², David Lagorce¹

¹Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques In Silico, INSERM UMR-S 973, Paris, France INSERM, U973, Paris, France.

Nucleic Acids Research

|April 10, 2015

Summary

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This summary is machine-generated.

MTiOpenScreen is a new web server for small molecule docking and virtual screening. It aids drug discovery by providing access to diverse chemical libraries and screening tools for various protein targets.

Area of Science:

Computational chemistry
Chemical biology
Drug discovery

Background:

Open screening is crucial for identifying novel bioactive compounds.
Advancing chemical biology and drug discovery requires innovative screening approaches.

Purpose of the Study:

To develop MTiOpenScreen, a web server for small molecule docking and virtual screening.
To provide researchers with tools for efficient compound screening against diverse targets.

Main Methods:

The MTiOpenScreen web server integrates AutoDock 4.2 and AutoDock Vina for docking and virtual screening.
It offers two pre-prepared chemical libraries (Diverse-lib and iPPI-lib) and allows screening of external compounds.

Main Results:

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MTiOpenScreen facilitates automated virtual screening and docking into user-defined or blind binding sites.

Users can screen up to 5,000 external compounds and download top-ranked ligand poses and energies.

Conclusions:

MTiOpenScreen empowers researchers to perform virtual screening on various protein targets, including challenging protein-protein interactions.
The web server is freely accessible, supporting broader innovation in drug discovery.