molecular-docking
Low-cost host-guest conformer generation
Fully automated docking pipeline (can be run in distributed environments)
LazyDock: Lazy Dock, Easy Life
pythonic interface to virtual screening software
OCDocker is a Python package for molecular docking automation, virtual screening and AI consensus scoring.
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)
A Python-based library to perform IFD and MMGBSA calculations on different targets using a polypharmacological approach.
A deep learning model for protein-ligand binding affinity prediction
Convert DOK files to various chemical structure formats using Open Babel.
Create customized voxel representations of protein-ligand complexes using GPU.
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
