jku-vds-lab / cimeLinks
cime public repository
☆32Updated 2 years ago
Alternatives and similar repositories for cime
Users that are interested in cime are comparing it to the libraries listed below
Sorting:
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- ☆35Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆47Updated 5 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆50Updated 2 weeks ago
- ☆55Updated last week
- ☆28Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Cloud-based Drug Binding Structure Prediction☆38Updated 6 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last week
- ☆21Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated this week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 8 months ago
- ☆27Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆17Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆29Updated last month