The VEGA web service: multipurpose online tools for molecular modelling and docking analyses

Area of Science:

• Computational chemistry
• Cheminformatics
• Drug discovery

Background:

• The VEGA suite of programs has been developed to aid in molecular modeling tasks.
• Existing tools may lack comprehensive features for file conversion, molecular visualization, and interaction scoring.

Purpose of the Study:

• To present the VEGA Online web service, a collection of freely accessible computational chemistry tools.
• To highlight the functionalities of the VEGA Web Edition (WE) for file manipulation and the Score tool for molecular interactions.

Main Methods:

• The VEGA Web Edition (WE) provides versatile 2D/3D file format conversion, surface mapping, and input file preparation.
• The Score tool enables rescoring of docking poses, incorporating the MLP Interactions Scores (MLPInS) for hydrophobic interaction analysis.

Main Results:

• The VEGA Online service offers a unique resource for calculating the molecular descriptors virtual log P and MLP surface.
• The tools facilitate efficient data handling and analysis in molecular modeling workflows.

Conclusions:

• The VEGA Online web service enhances accessibility to advanced computational chemistry tools.
• This resource supports researchers in molecular design, virtual screening, and property prediction.