suneelbvs / DiffDockLinks
Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
☆26Updated 2 years ago
Alternatives and similar repositories for DiffDock
Users that are interested in DiffDock are comparing it to the libraries listed below
Sorting:
- Molecular docking with Alchemical Interaction Grids☆29Updated 2 weeks ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- ☆28Updated 2 years ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Diffusion-based molecule conformer generation☆41Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Machine learning accelerated docking screens☆58Updated 7 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 7 months ago
- ☆51Updated 4 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 5 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated 2 years ago
- ☆35Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 6 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 11 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Ligand bioactivity prediction☆58Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- ☆75Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month
- Python for chemoinformatics☆51Updated 6 years ago