Fully automated docking pipeline (can be run in distributed environments)
☆88Sep 1, 2026Updated last month
Alternatives and similar repositories for easydock
Users that are interested in easydock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Fully automated high-throughput MD pipeline☆109Sep 18, 2026Updated 3 weeks ago
- rdkit scripts making life easier☆80Sep 23, 2026Updated 2 weeks ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 3 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Sep 1, 2026Updated last month
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 7 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆191May 24, 2026Updated 4 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆69Jul 5, 2026Updated 3 months ago
- Benchmarking deep learning models generating molecules in 3D☆20Apr 12, 2025Updated last year
- ☆40Feb 20, 2026Updated 7 months ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆83Mar 27, 2025Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Updated this week
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆23Dec 11, 2024Updated last year
- Machine learning accelerated docking screens☆70Jan 20, 2025Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆177Sep 7, 2026Updated last month
- Open-source tool to generate 3D-ready small molecules for virtual screening☆86Oct 4, 2026Updated last week
- Uni-Dock: a GPU-accelerated molecular docking program☆315Jul 20, 2026Updated 2 months ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆18Feb 4, 2025Updated last year
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated last year
- Interface for AutoDock, molecule parameterization☆390Sep 18, 2026Updated 3 weeks ago
- ☆91Jul 19, 2023Updated 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.
- Yasara Plugin for QM calculations☆15Updated this week
- Open-source protein-based pharmacophore modeling software☆42Feb 15, 2025Updated last year
- ☆22Oct 5, 2026Updated last week
- Parallel Molecular Docking using PLANTS software☆15Dec 8, 2024Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆548Updated this week
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆168May 9, 2026Updated 5 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 11 months ago
- ☆78Aug 3, 2023Updated 3 years ago
- A collections of scripts for working molecular dynamics simulations☆48Jun 1, 2026Updated 4 months 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.
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆150Jan 13, 2026Updated 9 months ago
- Virtual Medicinal Chemist, SAR reasoning☆37Jun 9, 2026Updated 4 months ago
- ☆40Jun 10, 2025Updated last year
- ☆61May 9, 2025Updated last year
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆74Nov 22, 2025Updated 10 months ago
- Fast Molecular Property Prediction with mordredcommunity☆61Dec 12, 2025Updated 10 months ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆26Jun 30, 2025Updated last year