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.

fastsolv python package, website, and paper code

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

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.

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.

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