Molecular Structure Analysis Platform

A web platform for the analysis, visualization, and comparison of molecular structures.

Dreano, L., Legehar, A., Briand, M. A., Variskallio, K., Borrel, A., & Xhaard, H. (2026). Assessing Molecular Contacts Using Atom Environments Described by Ranked Lists. Journal of Chemical Information and Modeling, 66(14), 8228–8238. https://doi.org/10.1021/acs.jcim.6c00694

Available Tools

Fitness Score

Analyse a molecular structure and calculate fitness scores for individual atoms and for the overall system.

Hotspot Analysis

Identify and analyse regions of interest within molecular structures.

Structural Comparison

Compare molecular structures and identify similarities and differences between their chemical environments.

How It Works

1. Upload

Upload one or more molecular structure files.

2. Configure

Select the parameters required for the analysis.

3. Analyse

Run the computational analysis and visualise the generated results.

Result Visualisation

The results generated by the computational methods can be explored directly through the web interface.

Molecular structures and analysis results are displayed using interactive three-dimensional visualisation tools, making it easier to explore structural features and interpret the calculated data.