kexinhuang12345 / DeepPurpose
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
☆975Updated 5 months ago
Related projects ⓘ
Alternatives and complementary repositories for DeepPurpose
- Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science☆1,018Updated last week
- Python package for graph neural networks in chemistry and biology☆730Updated last year
- Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different dom…☆662Updated last year
- Protein Graph Library☆1,041Updated 3 weeks ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆595Updated 5 months ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆410Updated 3 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆1,792Updated this week
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,097Updated 2 months ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆317Updated last year
- A deep learning framework for molecular docking☆632Updated last month
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆482Updated last year
- GraphDTA: Predicting drug-target binding affinity with graph neural networks☆223Updated 3 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆188Updated 2 years ago
- ☆226Updated last year
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆785Updated 4 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆680Updated 3 months ago
- ☆314Updated 7 months ago
- ☆494Updated 11 months ago
- Official Python client for accessing ChEMBL API☆379Updated 8 months ago
- List of Molecular and Material design using Generative AI and Deep Learning☆679Updated this week
- ☆339Updated last year
- Get protein embeddings from protein sequences☆466Updated last year
- Benchmarks for generative chemistry☆414Updated 9 months ago
- A powerful and flexible machine learning platform for drug discovery☆1,440Updated 3 months ago
- Practical Cheminformatics Tutorials☆821Updated this week
- Graph neural networks for molecular design.☆362Updated last year
- Listing of papers about machine learning for proteins.☆1,537Updated 5 months ago
- Official Repository for the Uni-Mol Series Methods☆719Updated this week
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆831Updated 4 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆464Updated 3 months ago