jamesgleave / DD_protocolLinks
Official repository for the Deep Docking protocol
☆122Updated 2 years ago
Alternatives and similar repositories for DD_protocol
Users that are interested in DD_protocol are comparing it to the libraries listed below
Sorting:
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆156Updated 3 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆126Updated 2 years ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆186Updated 3 years ago
- Python3 translation of AutoDockTools☆129Updated last year
- ☆129Updated last year
- ☆135Updated 5 months ago
- Protein-ligand structure prediction☆235Updated 4 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆245Updated 2 months ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆130Updated last year
- Diffusion model based protein-ligand flexible docking method☆115Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆175Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆200Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆102Updated 3 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆273Updated last year
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆84Updated 7 months ago
- De novo drug design with deep interactome learning☆41Updated 5 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆67Updated 4 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆123Updated last year
- ☆225Updated last year
- ☆78Updated 4 years ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- ☆133Updated 3 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆223Updated 2 months ago
- Speed virtual screening by 50X☆97Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆156Updated last month
- A compilation of deep learning methods for protein design☆97Updated 3 years ago
- Let LLM run your MDs.☆237Updated 2 months ago
- ☆111Updated 4 months ago
- ☆87Updated last year
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆165Updated last month