☆34Feb 5, 2024Updated 2 years ago
Alternatives and similar repositories for DeepCoy
Users that are interested in DeepCoy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆39Feb 5, 2024Updated 2 years ago
- RF-Score-VS binary☆33Nov 18, 2018Updated 7 years ago
- RLMM is a reinforcement learning env for molecular modeling (currently only protein-ligand docking).☆11Nov 14, 2022Updated 3 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 10 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.
- 3D pharmacophore signatures and fingerprints☆115May 8, 2025Updated last year
- The Polaris datasets and benchmarks recipes☆14May 26, 2025Updated last year
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 4 years ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆15Jan 16, 2026Updated 5 months ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 years ago
- ☆77Aug 3, 2023Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated 3 weeks ago
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆13Nov 26, 2024Updated last year
- ☆11Aug 3, 2023Updated 2 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆280Oct 30, 2023Updated 2 years ago
- ☆14Jan 30, 2025Updated last year
- Sniffing out new drugs☆23Feb 1, 2023Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆32Jul 29, 2025Updated 11 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Feb 27, 2022Updated 4 years ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years 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.
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ☆25Jan 16, 2024Updated 2 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆12Dec 1, 2025Updated 7 months ago
- Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".☆40Jan 14, 2023Updated 3 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated last month
- 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.
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated 2 years ago
- ☆17Jul 30, 2024Updated last year
- ☆11Jun 16, 2024Updated 2 years ago
- ☆38Jan 8, 2021Updated 5 years ago
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 11 months ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆89Oct 27, 2023Updated 2 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆93Sep 2, 2025Updated 10 months ago