jku-vds-lab / cimeLinks
cime public repository
☆33Updated 2 years ago
Alternatives and similar repositories for cime
Users that are interested in cime are comparing it to the libraries listed below
Sorting:
- ☆34Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Computational Chemistry Workflows☆54Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- ☆55Updated 5 months ago
- ☆46Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 4 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆46Updated 3 weeks ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- ☆27Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- ☆28Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 4 months ago
- ☆17Updated last year
- ☆64Updated 4 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆27Updated last month
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆20Updated 2 years ago