Stars
a tool for protein-ligand binding affinity prediction
a machine learning model for small molecular solvation energy prediction
// PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
Command line tool to generate Kripo fingerprints from Protein Data Bank files.
Experiments with expanded ensembles to explore chemical space
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
The graph-convolutional neural network for pka prediction