HUBioDataLab / DrugGEN
Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
☆62Updated last month
Alternatives and similar repositories for DrugGEN:
Users that are interested in DrugGEN are comparing it to the libraries listed below
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆115Updated last month
- Geometric deep learning method to predict protein binding interfaces from a protein structure.☆131Updated last year
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆93Updated 9 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 months ago
- The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…☆70Updated 6 months ago
- RXN for biochemical reactions☆67Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- Molecular vectorization and batch generation☆52Updated 4 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆62Updated 2 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆65Updated last month
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆90Updated 5 months ago
- Dataset and package for working with protein-protein interactions in 3D☆91Updated last week
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆102Updated 6 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆29Updated last year
- ☆102Updated 2 years ago
- Multi-domain Distribution Learning for De Novo Drug Design☆81Updated last month
- LABODOCK: A Colab-Based Molecular Docking Tools☆45Updated 3 months ago
- Official repository of EnzymeFlow☆89Updated 5 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆89Updated last month
- ☆65Updated 2 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆70Updated 3 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- Official implementation of Generative Diffusion Models for Antibody Design, Docking, and Optimization.☆59Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆66Updated last year
- Recursion's molecular foundation model☆47Updated 7 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆149Updated last month
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆104Updated 2 months ago
- Protein Structure Transformer (PST): Endowing pretrained protein language models with structural knowledge☆37Updated 6 months ago
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆34Updated 7 months ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆33Updated last year