HUBioDataLab / DrugGEN
Official implementation of DrugGEN
☆51Updated 3 months ago
Related projects ⓘ
Alternatives and complementary repositories for DrugGEN
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆52Updated this week
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated 9 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆84Updated 2 months ago
- Useful functions for working with small molecules☆40Updated last month
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆59Updated last month
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆64Updated 3 weeks ago
- The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…☆42Updated 3 weeks ago
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆31Updated 2 months ago
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆84Updated 3 months ago
- Molecular Out-Of-Distribution☆35Updated 9 months ago
- Structure prediction of alternative protein conformations☆71Updated 2 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 weeks ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆31Updated 6 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆49Updated last month
- Comprehensive benchmarking of protein-ligand structure generation methods (ICML 2024 AI4Science)☆85Updated this week
- ☆17Updated 2 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆35Updated 2 years ago
- Pose checks for 3D Structure-based Drug Design methods☆73Updated 2 weeks ago
- Reaction SMILES-AA mapping via language modelling☆29Updated 2 months ago
- Various Ideas for Protein Masked LM with ESMFold/ESM-2☆14Updated last year
- A comprehensive benchmark on the performances of multiple protein backbone generative models.☆32Updated last week
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆25Updated 8 months ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆40Updated 9 months ago
- RXN for biochemical reactions☆64Updated 2 years ago
- Geometric deep learning method to predict protein binding interfaces from a protein structure.☆108Updated last year
- An open-source deep learning framework for data mining of protein-protein interfaces or single-residue variants.☆40Updated 2 months ago
- Dataset and package for working with protein-protein interactions in 3D☆84Updated 3 weeks ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆98Updated last month