HUBioDataLab / DrugGENLinks
Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
☆80Updated 2 weeks ago
Alternatives and similar repositories for DrugGEN
Users that are interested in DrugGEN are comparing it to the libraries listed below
Sorting:
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆104Updated 11 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆101Updated 10 months ago
- Official repository for the Deep Docking protocol☆121Updated last year
- ☆37Updated 2 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- RXN for biochemical reactions☆71Updated 2 years ago
- Awesome De novo drugs design papers☆90Updated last year
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆98Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆57Updated 2 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆146Updated 3 weeks ago
- Graph Network for protein-protein interface☆120Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆168Updated last month
- Recursion's molecular foundation model☆59Updated 4 months ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆50Updated 8 months ago
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆35Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆133Updated 2 months ago
- ☆52Updated last year
- ☆112Updated 2 years ago
- The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…☆86Updated 3 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆116Updated last month
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆66Updated 6 months ago
- Speed virtual screening by 50X☆96Updated 2 years ago
- ☆78Updated last year
- Protein-ligand structure prediction☆227Updated 2 months ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Diffusion model based protein-ligand flexible docking method☆114Updated 11 months ago
- Dataset and package for working with protein-protein interactions in 3D☆96Updated 5 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 3 weeks ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆30Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year