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:
- Machine learning accelerated docking screens☆53Updated 4 months ago
- ☆28Updated last year
- ☆34Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated last week
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆44Updated 4 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆53Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- ☆45Updated 4 years ago
- ☆45Updated 3 weeks ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Mordred port in cpp☆49Updated 3 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆56Updated 2 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated last month
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆41Updated this week
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week