philspence / gendockLinks
Python package for virtual screening of generated molecules using autodock-vina and tensorflow
☆14Updated 4 years ago
Alternatives and similar repositories for gendock
Users that are interested in gendock are comparing it to the libraries listed below
Sorting:
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆15Updated 4 years ago
- pains filter using rdktit☆11Updated 10 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Python code to automatically interact with PDBePISA web server☆10Updated 2 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆8Updated 8 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆20Updated 7 months ago
- MMTSB Tool Set☆31Updated 2 weeks ago
- PCA and normal mode analysis of proteins☆17Updated last year
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆42Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- A Generalised workflow for obtaining protein and peptide molecular structures, docking the peptide into the protein and running a molecul…☆11Updated 5 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆17Updated last year
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆21Updated 2 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- ☆19Updated 6 years ago
- Python API for Pharmer☆12Updated 5 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆19Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago