HUBioDataLab / DrugGENLinks
Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
☆90Updated 2 months 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☆105Updated last year
- Official repository for the Deep Docking protocol☆124Updated 2 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆105Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 5 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 9 months ago
- Awesome De novo drugs design papers☆90Updated 2 years ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆181Updated last month
- Recursion's molecular foundation model☆64Updated 6 months ago
- RXN for biochemical reactions☆73Updated 3 years ago
- ☆41Updated 5 months ago
- Useful functions for working with small molecules☆56Updated 3 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆159Updated 3 weeks ago
- Graph Network for protein-protein interface☆120Updated last year
- Speed virtual screening by 50X☆97Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆127Updated 2 years ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆50Updated 10 months ago
- a multi-property optimization method.☆32Updated last year
- Plugin for folding sequences directly in PyMOL☆112Updated 4 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆202Updated 10 months ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆135Updated 5 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆70Updated 9 months ago
- Protein-ligand structure prediction☆235Updated 4 months ago
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆31Updated last year
- An awesome & curated list of docking papers☆119Updated 9 months ago
- The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…☆90Updated 6 months ago
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆56Updated 10 months ago
- a deep learning architecture for protein-ligand binding affinity prediction☆76Updated last year
- CheMeleon Descriptor-based Foundation Model☆96Updated last week
- ☆137Updated 6 months ago