CReM-dock: generation of chemically reasonable molecules guided by molecular docking
☆31May 9, 2026Updated last month
Alternatives and similar repositories for crem-dock
Users that are interested in crem-dock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 4 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆66Feb 17, 2026Updated 3 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 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.
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆40Mar 30, 2026Updated 2 months ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 9 months ago
- ☆13Jul 5, 2024Updated last year
- ☆14May 15, 2024Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆58May 1, 2026Updated last month
- ☆13Oct 9, 2024Updated last year
- Fully automated high-throughput MD pipeline☆97Mar 11, 2026Updated 3 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆173May 22, 2026Updated 3 weeks ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 6 months 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.
- ☆17Jul 30, 2024Updated last year
- Mordred port in cpp☆55Feb 27, 2025Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated last year
- ☆26Aug 18, 2025Updated 9 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆28Nov 7, 2025Updated 7 months ago
- BKChem, a molecular drawing and chemical editor (sketching) software: now ported to Python 3☆139Apr 23, 2026Updated last month
- ☆54Jan 17, 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.
- LillyMol Public Code☆17Jun 8, 2026Updated last week
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- ☆17Jul 7, 2024Updated last year
- ☆18Aug 5, 2023Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- ☆18Dec 31, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Feb 9, 2022Updated 4 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆143Nov 10, 2025Updated 7 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆70Feb 21, 2024Updated 2 years ago
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated last year