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:
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- pains filter using rdktit☆11Updated 10 years ago
- ☆11Updated 6 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
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Flexible Artificial Intelligence Docking☆17Updated 3 months ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Updated 9 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 8 months ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- PCA and normal mode analysis of proteins☆19Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- ☆14Updated 3 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Updated this week
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Updated 2 years ago
- ☆17Updated 3 years ago
- ☆14Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- 2018 RDKit UGM☆14Updated 7 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago