jssweller / DrugHIVE
DrugHIVE: Structure-based drug design with a deep hierarchical generative model
☆67Updated 2 months ago
Alternatives and similar repositories for DrugHIVE:
Users that are interested in DrugHIVE are comparing it to the libraries listed below
- Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction (CASP16)☆60Updated this week
- Structure prediction of alternative protein conformations☆72Updated 4 months ago
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆87Updated 5 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆59Updated last month
- ☆39Updated 7 months ago
- Improved antibody structure-based design using inverse folding☆86Updated this week
- Generative method to design novel proteins using a diffusion model☆43Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated 11 months ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆29Updated this week
- Dataset and package for working with protein-protein interactions in 3D☆88Updated 3 weeks ago
- The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…☆63Updated 2 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆47Updated 2 weeks ago
- A benchmark for 3D biomolecular structure prediction models☆52Updated last month
- Useful functions for working with small molecules☆42Updated 3 months ago
- Protein Sequence Design with Deep Learning and Tooling like Monte Carlo Sampling and Analysis☆53Updated 2 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆49Updated 2 months ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆98Updated 2 months ago
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆54Updated 8 months ago
- ☆97Updated 2 years ago
- Official repository of EnzymeFlow☆72Updated last month
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆59Updated 3 weeks ago
- Source code for RNA-FrameFlow: SE(3) Flow Matching for 3D RNA Backbone Design☆35Updated 2 weeks ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆114Updated 3 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆87Updated last month
- ☆75Updated last week
- The software system of improving AlphaFold2- and AlphaFold-Multimer-based protein tertiary & quaternary structure prediction. It was deve…☆28Updated last year
- Official implementation of DrugGEN☆54Updated last week
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆33Updated 4 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆26Updated 10 months ago