Open-source docking pipeline leveraging pairwise statistics
☆15Jul 26, 2024Updated last year
Alternatives and similar repositories for open_combind
Users that are interested in open_combind are comparing it to the libraries listed below
Sorting:
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 4 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆20Oct 2, 2024Updated last year
- Structure-aware PRotein ligand INTeraction (SPRINT) is a ultrafast deep learning framework for drug-target interaction prediction.☆15Feb 19, 2026Updated last month
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- ☆16Dec 10, 2024Updated last year
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jun 2, 2023Updated 2 years ago
- ☆55May 9, 2025Updated 10 months ago
- Times Square Sampling☆12Feb 24, 2023Updated 3 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- Software package for FEP☆22Mar 3, 2026Updated 2 weeks ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Jun 15, 2019Updated 6 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Jul 6, 2021Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 5 months ago
- Fully automated high-throughput MD pipeline☆90Mar 11, 2026Updated last week
- ☆16Mar 8, 2024Updated 2 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- protein structure prediction with precision☆27May 14, 2024Updated last year
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆31Jul 29, 2025Updated 7 months ago
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated last year
- ☆14Dec 31, 2024Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- A deep learning framework for deubiquitnase-substrate interaction identification☆12Jul 31, 2025Updated 7 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆140Jul 16, 2025Updated 8 months ago
- ☆14May 15, 2024Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆64Mar 9, 2026Updated last week
- ☆77Aug 3, 2023Updated 2 years ago
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆11Aug 28, 2023Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- Machine learning workflows for the OpenADMET project☆45Updated this week
- ☆28Jan 9, 2024Updated 2 years ago
- A collection of cheminformatics scripts that use rdkit☆70Jul 1, 2022Updated 3 years ago
- DataSAIL is a tool to split datasets while reducing information leakage.☆48Mar 12, 2026Updated last week
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 5 years ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- ☆17Jul 30, 2024Updated last year