Language models for drug discovery using torchrl
☆124Sep 30, 2026Updated last month
Alternatives and similar repositories for acegen-open
Users that are interested in acegen-open are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- MolWall: "Wall of molecules" interface to see and rate molecules☆13Mar 15, 2023Updated 3 years ago
- ☆12Jan 28, 2024Updated 2 years ago
- ☆54Jan 17, 2026Updated 9 months ago
- Examples of MolScore implementations☆12May 30, 2024Updated 2 years 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.
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆37Sep 1, 2026Updated 2 months ago
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆90Jan 8, 2025Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆154Jan 13, 2026Updated 9 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- Molecular filtering for drug discovery.☆80Oct 1, 2026Updated last month
- ☆101Feb 24, 2025Updated last year
- ☆61May 9, 2025Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 10 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.
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆179Updated this week
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Oct 6, 2026Updated 3 weeks ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated last month
- ☆13Apr 15, 2024Updated 2 years ago
- ☆17Mar 27, 2026Updated 7 months ago
- ☆13Nov 26, 2024Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Oct 23, 2026Updated last week
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated 2 years ago
- 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.
- ☆14Oct 9, 2024Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆72Jul 5, 2026Updated 3 months ago
- ☆13Jul 14, 2025Updated last year
- ☆28Oct 31, 2022Updated 4 years ago
- ARCHIVED legacy compatibility bridge. Active development continues at SergeiNikolenko/Burette.☆21Sep 11, 2026Updated last month
- ☆14May 15, 2024Updated 2 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆20Jun 3, 2025Updated last year
- ☆39Jan 8, 2021Updated 5 years ago
- ☆40Feb 20, 2026Updated 8 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆24Feb 20, 2025Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆75Nov 6, 2025Updated 11 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆97Mar 31, 2026Updated 7 months ago
- Repository for Q and Q-FEP modules☆27Updated this week
- ☆102Aug 23, 2024Updated 2 years ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆30Dec 2, 2025Updated 11 months ago