Interesting Open Source Projects for AI Drug Discovery
- GitHub - basf/MolPipeline: Combine scikit-learn package with the RDKit functionalities
- GitHub - menicgiulia/CPIExtract: Collecting small molecule and protein interaction data
- GitHub - filipsPL/fingernat-ml: Structural Interaction Fingerprints
- GitHub - SEDenmarkLab/molli: Please refer to this paper molli: A General Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction | Journal of Chemical Information and Modeling
- GitHub - CYF2000127/MolNexTR Chemistry OCR
- GitHub - seoklab/CSearch Chemical Space Search via Virtual Synthesis and Global Optimization
- GitHub - BioSystemsUM/DeepMol DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
- GitHub - CDDLeiden/DrugExDrugEX: De Novo Drug Design with RNNs and Transformers
- GitHub - MolecularAI/REINVENT4 REINVENT4: AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization
- GitHub - zhc-moushang/DeepTGIN DeepTGIN: A Protein Ligand Affinity Prediction Model
- GitHub - Laboratoire-de-Chemoinformatique/SynPlanner SynPlanner: Computer-aided synthesis planning
- GitHub - sekijima-lab/DiffInt DiffInt: A Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance Paper
- GitHub - Songyosk/ML4SMILES ML4SMILES: Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow
- GitHub - Novartis/UNIQUE UNIQUE: A Framework for Uncertainty Quantification Benchmarking Paper
- GitHub - CDDLeiden/PCMol PCMol: Multi-target de novo molecular generator conditioned on AlphaFold’s latent protein embeddings Paper
- GitHub - Duke-W91/Caco2_prediction Caco-2 permeability prediction model Paper