deepchem / deepdock
An experimental package for deep learning for molecular docking
☆20Updated 4 years ago
Alternatives and similar repositories for deepdock:
Users that are interested in deepdock are comparing it to the libraries listed below
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- Molecular docking with Alchemical Interaction Grids☆26Updated 3 weeks ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 2 years ago
- ☆28Updated 2 years ago
- ☆15Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Dock organometallic compounds to proteins/DNA/biomolecules☆12Updated 2 weeks ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- The OpenMM Cookbook and Tutorials☆41Updated last year
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆16Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆41Updated last week
- development repository for PyInteraph2☆22Updated this week
- ☆70Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆39Updated last month
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆30Updated 5 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆28Updated 9 months ago
- ☆14Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- ☆28Updated last year
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- ☆27Updated last year
- ☆17Updated 5 years ago
- Cloud-based Drug Binding Structure Prediction☆35Updated this week
- PCA and normal mode analysis of proteins☆17Updated 9 months ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago