ryienh / graph-dockLinks
GNN enabled surrogate modeling for chemical docking
☆15Updated 3 years ago
Alternatives and similar repositories for graph-dock
Users that are interested in graph-dock are comparing it to the libraries listed below
Sorting:
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆14Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 3 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- ☆24Updated 3 weeks ago
- Molecular docking with Alchemical Interaction Grids☆30Updated last month
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆13Updated last year
- ☆18Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆33Updated last year
- ☆23Updated 4 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Updated 5 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 3 years ago
- ☆27Updated 2 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆17Updated 3 years ago
- ☆12Updated last year
- Automatically exported from code.google.com/p/pyplif☆10Updated 7 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 9 months ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Updated 2 years ago