cbouy / ProLIF
Protein-Ligand Interaction Fingerprints
☆19Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for ProLIF
- Collection of scripts / notebooks to reliably select datasets☆26Updated 9 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- faster docking☆19Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- Kinome-wide structural pocket similarity☆10Updated last year
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 6 years ago
- RF-Score-VS binary☆30Updated 6 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- ☆22Updated last week
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- ☆44Updated 4 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated last month
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated last year
- Protein surface topographical mapping tool☆26Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 2 years ago
- ☆16Updated 2 years ago
- ☆17Updated 9 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 8 months ago
- ☆18Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆11Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆19Updated 8 months ago