shuyana / DiffusionProteinLigandLinks
☆78Updated last year
Alternatives and similar repositories for DiffusionProteinLigand
Users that are interested in DiffusionProteinLigand are comparing it to the libraries listed below
Sorting:
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆50Updated 2 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 3 weeks ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆88Updated 2 years ago
- ☆89Updated last year
- A benchmark for 3D biomolecular structure prediction models☆67Updated 7 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆52Updated last week
- ☆58Updated 5 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 9 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 6 months ago
- Benchmarking code accompanying the release of `bioemu`☆51Updated last month
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆98Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- FrameDiPT: an SE(3) diffusion model for protein structure inpainting☆58Updated last year
- ☆41Updated last year
- Pytorch implementation for ICML 2024 paper Proteus: Exploring Protein Structure Generation for Enhanced Designability and Efficiency.☆83Updated last year
- Diffusion model based protein-ligand flexible docking method☆115Updated last year
- Convert coarse-grained protein structure to all-atom model☆47Updated 6 months ago
- Sidechain conditioning and modeling for full-atom protein sequence design☆130Updated last month
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆80Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆103Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆29Updated 2 years ago
- ☆97Updated last year
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆32Updated 3 years ago
- ☆108Updated 2 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated last month
- Open source code for AlphaFold.☆38Updated 3 years ago
- 3D equivariant graph transformer for all-atom refinement of protein tertiary structures☆27Updated 2 years ago
- ☆114Updated 3 years ago