smina

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Overview

Customized AutoDock Vina to better support scoring function development and high-performance energy minimization

Community-curated · Updated weekly · 100% open source

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A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

A comprehensive software suite for modeling macromolecular structures. Used larely for protein-protein docking

Molecular docking and virtual screening