suneelbvs / DiffDock
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
- ☆28Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆40Updated 2 months ago
- Machine learning accelerated docking screens☆47Updated 2 months ago
- ☆34Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆49Updated 3 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆33Updated last week
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆16Updated 3 months ago
- ☆56Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated this week
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆56Updated 2 months ago
- ☆23Updated 4 months ago
- ☆19Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 4 months ago
- ☆45Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 3 weeks ago
- Molecular docking with Alchemical Interaction Grids☆28Updated this week
- Scripts to do docking, single virtual screening, and etc.☆18Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated 3 weeks ago
- ☆22Updated 10 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago