💊 Cutting-edge automation of computational drug discovery pipelines
☆31Jul 24, 2025Updated 8 months ago
Alternatives and similar repositories for DrugHunting
Users that are interested in DrugHunting are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14May 15, 2024Updated last year
- PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.☆22Jul 13, 2025Updated 8 months ago
- ☆12Jun 19, 2018Updated 7 years ago
- Fast protein backbone flexibility prediction model☆35Jan 4, 2026Updated 3 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 10 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Exercises on Python coding☆74Jul 7, 2022Updated 3 years ago
- programs and scripts for molecular structure analysis☆11Mar 26, 2026Updated last week
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆21Oct 26, 2025Updated 5 months ago
- a universal molecular interaction modeling platform based on AlphaFold3, supporting structure prediction and analysis for various recepto…☆49Nov 20, 2025Updated 4 months ago
- Flow matching for accelerated simulation of atomic transport☆64Oct 17, 2025Updated 5 months ago
- PyMOL Plugin for displaying polar contacts☆19Mar 11, 2019Updated 7 years ago
- Modular deep learning framework for chemical reactions☆68Jan 13, 2026Updated 2 months ago
- SE(3) Equivariant Flow Matching for Property-Guided Conditional Molecular Generation.☆56Jan 23, 2026Updated 2 months ago
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated last week
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53May 30, 2025Updated 10 months ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Feb 25, 2026Updated last month
- Supplementary scripts for Z1+ users☆18Dec 12, 2025Updated 3 months ago
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- The RDKit nodes for the KNIME Analytics Platform☆27Nov 6, 2025Updated 5 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- ⊗ React-first XR development kit☆32Mar 30, 2026Updated last week
- SST2 implementation in openmm☆20Jan 19, 2026Updated 2 months ago
- ☆10Feb 25, 2021Updated 5 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 8 months ago
- a comprehensive diffusion-based code refinement model☆32May 12, 2025Updated 10 months ago
- ☆51Mar 31, 2026Updated last week
- ☆33Nov 10, 2025Updated 4 months ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 4 months ago
- A collection of Unreal Engine experiments exploring Procedural Content Generation techniques using PCG graphs and custom tools.☆22Dec 16, 2025Updated 3 months ago
- 📽️ Game-changing scripts for molecular visualization — produce Hollywood-quality visuals with scientific accuracy and cinematic impact☆84Jan 25, 2026Updated 2 months ago
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆25Feb 23, 2026Updated last month
- Slides + Iframe = sliFrame☆55Apr 6, 2025Updated last year
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆27Jul 2, 2024Updated last year
- Alexandria Chemistry Toolkit☆16Mar 31, 2026Updated last week
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 2 months ago
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated last year
- SongDriver uses a parallel mechanism of prediction and arrangement phases to achieve zero logical latency in real-time accompaniment gene…☆15Jan 5, 2026Updated 3 months ago