☆32Feb 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☆31Nov 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 8 months ago
- 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.
- 3D pharmacophore signatures and fingerprints☆113May 8, 2025Updated 11 months ago
- 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 3 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
- ☆17Nov 14, 2022Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆283Jan 25, 2026Updated 3 months ago
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- ☆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…☆277Oct 30, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Sniffing out new drugs☆23Feb 1, 2023Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- 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☆20Sep 25, 2024Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- 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.
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆12Dec 1, 2025Updated 5 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…☆13Jan 23, 2025Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated last year
- ☆38Jan 8, 2021Updated 5 years ago
- ☆11Jun 16, 2024Updated last year
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 9 months ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆89Oct 27, 2023Updated 2 years ago
- 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.
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated 8 months ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 5 years ago
- Official repo of the Biomeccanica Multiscala course (prof. Marco A. Deriu) - Master Degree in Biomedical engineering, Politecnico di Tori…☆12Jan 2, 2025Updated last year
- ☆14Dec 29, 2022Updated 3 years ago
- Datasets used in the tox21 challenge☆11Nov 6, 2019Updated 6 years ago
- ☆62Sep 18, 2025Updated 7 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago