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
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PyTorch implementation of "TGSA: Protein-Protein Association-Based Twin Graph Neural Networks for Drug Response Prediction with Similarity Augmentation"
noteit - create and get notes with Github Gists
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
- deep-reinforcement-learning
- generative-model
- vae
- molecule-generation
Python library for statistical analysis of mRNA and protein distributions in fluorescent microscopy images