GNN, GCN, Molecular Solubility, RDKit, Cheminformatics

Template with code & dataset for the "Structural basis for solubility in protein expression systems" challenge at the Copenhagen Bioinformatics Hackathon 2021.

Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).

Modeling solubility of organic molecules with multivariate linear regression and machine learning

Hansen Solubility Parameters in Python.

Fusion of sequence, structure and feature information to improve protein solubility prediction (IEEE BIBM 2024).

MEng research project, assessing the performance of various co-solvent solubility models. MATLAB tool to run solubility predictions/import data and perform analysis on results.

fastsolv python package, website, and paper code

Classification of HER2(human epidermal growth factor receptor 2) molecules using deep neural network.

A comprehensive toolkit for predicting drug-polymer and drug-solvent system behavior using the COSMO-SAC model, aimed at enhancing the development of pharmaceutical amorphous solid dispersions and miscibility studies.

Molecular Solubility Prediction Web App