molecular-docking
Low-cost host-guest conformer generation
Legible, deterministic QC/qualification for bio-AI tool outputs — named-reason contracts + agent skills that compose with NVIDIA BioNeMo.
Fully automated docking pipeline (can be run in distributed environments)
Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)
OCdocker is a docking automation suite with scoring functions consensus based on ML
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
pythonic interface to virtual screening software
LazyDock: Lazy Dock, Easy Life
CNN-based protein-ligand scoring function.
Create customized voxel representations of protein-ligand complexes using GPU.
A Python-based library to perform IFD and MM/GBSA calculations on different targets using a polypharmacological approach.
Convert DOK files to various chemical structure formats using Open Babel.
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
