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
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆45Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆53Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- Visualize atom and non-atom attributions and SMILES strings☆46Updated last year
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 4 months ago
- ☆28Updated last year
- Mordred port in cpp☆49Updated 3 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 2 months ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆36Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆17Updated last year
- Synthetic Bayesian Classification☆43Updated 4 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆27Updated 3 years ago
- ☆20Updated 2 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 3 months ago
- ☆37Updated last year