PoseX: A Molecular Docking Benchmark
☆66Jul 8, 2025Updated 7 months ago
Alternatives and similar repositories for PoseX
Users that are interested in PoseX are comparing it to the libraries listed below
Sorting:
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 10 months ago
- ☆12Jun 14, 2025Updated 8 months ago
- A drop-in replacement for Rosetta Relax☆27Jan 30, 2026Updated last month
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆232Sep 29, 2025Updated 5 months ago
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆21Oct 31, 2025Updated 4 months ago
- Weighted Ensemble Data Analysis and Plotting☆26Dec 11, 2025Updated 2 months ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆27Aug 6, 2025Updated 6 months ago
- Scripts to run AlphaFold3, Boltz-1 and Chai-1 with MMseqs2 MSAs and custom templates.☆102Updated this week
- ☆22Mar 30, 2024Updated last year
- ☆41Mar 26, 2025Updated 11 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- ☆15May 29, 2024Updated last year
- PDBench is a dataset and software package for evaluating fixed-backbone sequence design algorithms.☆32Jan 17, 2023Updated 3 years ago
- ☆114Jul 18, 2025Updated 7 months ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- ☆20Aug 5, 2025Updated 6 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Oct 23, 2025Updated 4 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆208Jan 6, 2026Updated last month
- ☆13Jun 7, 2024Updated last year
- ☆40Jun 3, 2025Updated 8 months ago
- Official repository for MolCRAFT series☆143Oct 27, 2025Updated 4 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Jul 16, 2024Updated last year
- Plausibility checks for generated molecule poses.☆355Feb 9, 2026Updated 2 weeks ago
- Run OpenMM with forces provided by any Python program☆39Dec 25, 2024Updated last year
- AI for Chemical Spectra☆16Dec 24, 2025Updated 2 months ago
- ☆32Mar 18, 2025Updated 11 months ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆27Apr 25, 2025Updated 10 months ago
- Diffusion-based all-atom protein generative model.☆232Aug 27, 2025Updated 6 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- A Deep Learning Framework for Allosteric Site Prediction☆15May 21, 2025Updated 9 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆61Jan 30, 2026Updated last month
- Python toolkit for pre- and post-processing of FMO calculations☆15Jan 24, 2026Updated last month
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆15Mar 17, 2025Updated 11 months ago
- An accurate and trainable end-to-end protein-ligand docking framework☆126Mar 24, 2025Updated 11 months ago
- The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…☆91Jun 11, 2025Updated 8 months ago
- ☆82Jan 8, 2024Updated 2 years ago
- Official repository for the ProteinDJ protein design pipeline☆90Feb 20, 2026Updated last week
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆211Apr 15, 2025Updated 10 months ago
- ☆15Jun 3, 2025Updated 8 months ago