gnina / scripts
☆25Updated last year
Alternatives and similar repositories for scripts:
Users that are interested in scripts are comparing it to the libraries listed below
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆19Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- ☆44Updated 4 years ago
- ☆25Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆31Updated 10 months ago
- ☆23Updated 7 months ago
- ☆36Updated 3 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆39Updated last year
- RF-Score-VS binary☆30Updated 6 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- ☆56Updated 11 months ago
- ☆34Updated 10 months ago
- ☆19Updated last year
- ☆38Updated 4 years ago
- ☆20Updated 3 years ago
- ☆26Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 4 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 11 months ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year