Idea№ 01
MolScope: Molecular Research Explorer
Explore molecular structures, hydration energies, and prediction errors with open data and transparent machine learning.
Description
MolScope is an exploratory chemistry research app by AxaiaSoft. It combines interactive 2D and 3D molecular visualization with open FreeSolv data to investigate relationships between molecular structure and hydration free energy.
Users can explore 642 molecules, filter molecular features, compare similar compounds, and examine differences between experimental measurements and simulation results. A transparent kNN model estimates hydration energy from molecular fingerprints and reports its performance on separate test data against a simple baseline.
The prototype supports CSV import, SMILES queries, local SDF geometry import, and data export. Chemical analysis runs in the browser using RDKit and WebAssembly. Its 3D views display computed conformers with rotation, zoom, and multiple rendering styles.