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structure-based-drug-design

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kumaranu / MolecularDockingKit

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This package facilitates molecular docking simulations aimed at analyzing interactions between a target biological system and a collection of potential drug molecules. By leveraging computational algorithms, it ranks these molecules based on docking scores and interaction energies, providing insights into their suitability as drug candidates.

drug-discovery molecular-modeling molecular-docking molecular-docking-scripts rdock structure-based-drug-design
  • Updated Sep 1, 2024
  • Python

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