This is a machine-learning based protein-ligand scoring function.
☆56Oct 16, 2020Updated 6 years ago
Alternatives and similar repositories for deltaVinaXGB
Users that are interested in deltaVinaXGB are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This is a deep learning model used to predict molecular energy☆13May 30, 2019Updated 7 years ago
- ☆15Jun 7, 2022Updated 4 years ago
- DeltaVina scoring function☆43Apr 7, 2017Updated 9 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 10 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆32Dec 2, 2024Updated last year
- 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.
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 3 years ago
- ☆12Jun 3, 2019Updated 7 years ago
- ☆120Apr 17, 2023Updated 3 years ago
- ☆16Aug 14, 2019Updated 7 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆84Nov 12, 2020Updated 5 years ago
- ☆10Mar 11, 2023Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆14Apr 29, 2020Updated 6 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆120Aug 13, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A package for MD, Docking and Machine learning drug discovery pipeline☆51Jul 22, 2026Updated 3 months ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 years ago
- ☆47May 22, 2024Updated 2 years ago
- ☆41Feb 5, 2024Updated 2 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 6 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Flexible Artificial Intelligence Docking☆20Aug 27, 2025Updated last year
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 13 years ago
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- OPUS-Fold: An Open-Source Protein Folding Framework Based on Torsion-Angle Sampling☆21May 4, 2020Updated 6 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Mar 24, 2023Updated 3 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 8 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆194Feb 7, 2022Updated 4 years ago
- ☆39Jan 8, 2021Updated 5 years ago
- 3D ligand-based pharmacophore modeling☆56Apr 18, 2026Updated 6 months ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 3 years ago
- ☆87Jan 8, 2024Updated 2 years ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆90Oct 27, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆77Sep 19, 2022Updated 4 years ago
- RF-Score-VS binary☆33Nov 18, 2018Updated 7 years ago
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 5 years ago
- ☆11Oct 3, 2026Updated last month
- Molecular Generation by Fast Assembly of SMILES Fragments☆57Oct 31, 2024Updated 2 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆49Jun 21, 2023Updated 3 years ago