jku-vds-lab / cimeLinks
cime public repository
☆33Updated 3 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 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆29Updated 2 years ago
- ☆35Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆47Updated 5 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- ☆55Updated last month
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 11 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 2 weeks ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆27Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 3 weeks ago
- Cloud-based Drug Binding Structure Prediction☆46Updated 2 months ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆38Updated 2 years ago
- ☆17Updated last year