cch1999 / posecheck
Pose checks for 3D Structure-based Drug Design methods
☆80Updated 6 months ago
Alternatives and similar repositories for posecheck:
Users that are interested in posecheck are comparing it to the libraries listed below
- Multi-domain Distribution Learning for De Novo Drug Design☆81Updated last month
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 months ago
- ☆78Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆96Updated 9 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated last month
- ☆87Updated 6 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆63Updated 4 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆41Updated 5 months ago
- ☆38Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆35Updated last week
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆63Updated 2 weeks ago
- ☆65Updated last year
- ☆29Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆59Updated 10 months ago
- A benchmark for 3D biomolecular structure prediction models☆57Updated 4 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- ☆27Updated last year
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆116Updated 5 months ago
- ☆32Updated 2 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆46Updated last week
- Integrated physics-based and ligand-based modeling.☆62Updated 2 years ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆89Updated 3 weeks ago
- Sidechain conditioning and modeling for full-atom protein sequence design☆95Updated 2 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- It's a package for evaluation of predicted poses, right?☆51Updated this week
- ☆23Updated 10 months ago
- ☆68Updated 10 months ago
- ☆56Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆81Updated 3 months ago