Source code for "DeepDTA: deep drug-target binding affinity prediction"
- protein-ligand-interactions
- convolutional-neural-networks
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Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
- cheminformatics
- dft-calculations
- automation
- feature
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry