Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction
☆90Oct 6, 2025Updated 8 months ago
Alternatives and similar repositories for PhysDock
Users that are interested in PhysDock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆250Sep 29, 2025Updated 8 months ago
- All-Atom (Including Hydrogen!) Ligand-Conditioned Protein Sequence Design & Sidechain Packing GNN☆29Updated this week
- ☆19May 16, 2026Updated 3 weeks ago
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆33May 11, 2026Updated 3 weeks ago
- An accurate and trainable end-to-end protein-ligand docking framework☆138Mar 24, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- An open-source platform for developing protein models beyond AlphaFold.☆12Jul 15, 2025Updated 10 months ago
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆35Apr 10, 2026Updated last month
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Feb 25, 2026Updated 3 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- ☆123Jul 18, 2025Updated 10 months ago
- Plugin for folding sequences directly in PyMOL☆118Aug 4, 2025Updated 10 months ago
- Diffusion model based protein-ligand flexible docking method☆117Oct 30, 2024Updated last year
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆330Oct 6, 2025Updated 8 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 10 months ago
- Implementation of NeurIPS24 paper "Generalized Protein Pocket Generation with Prior-Informed Flow Matching"☆21May 15, 2025Updated last year
- Disordered protein ensemble prediction☆14Apr 2, 2026Updated 2 months ago
- P2DFlow: A Protein Ensemble Generative Model with SE(3) Flow Matching☆44May 22, 2025Updated last year
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24May 22, 2025Updated last year
- ☆141Aug 8, 2024Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆62Apr 6, 2026Updated 2 months ago
- ☆86Oct 23, 2025Updated 7 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆137Sep 3, 2025Updated 9 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆74Feb 13, 2026Updated 3 months ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Updated this week
- ESMDynamic repo☆23Apr 28, 2026Updated last month
- ☆130May 18, 2026Updated 3 weeks ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆82Apr 14, 2026Updated last month
- Official repository for DiffPepBuilder and DiffPepDock tools☆128Oct 24, 2025Updated 7 months ago
- ☆46Dec 30, 2025Updated 5 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 5 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆172May 22, 2026Updated 2 weeks ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆117Aug 13, 2025Updated 9 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Updated this week
- ☆53Apr 23, 2026Updated last month
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆57Jun 19, 2025Updated 11 months ago
- Implementation for SuperWater☆48Updated this week
- DyNoPy☆11Sep 5, 2024Updated last year