GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
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Updated
Jan 7, 2023 - Jupyter Notebook
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
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.
Hansen Solubility Parameters in Python.
Molecular Solubility Prediction Web App
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