structure-based-drug-design

There are 4 repositories under structure-based-drug-design topic.

  • jssweller/DrugHIVE

    DrugHIVE: Structure-based drug design with a deep hierarchical generative model

    Language:Python1042116

  • MoleculeAI/TAGMol

    TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)

    Language:Python12023

  • kumaranu/MolecularDockingKit

    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.

    Language:Python1100

  • Adam-maz/ChEMBL_parsing_script

    Script that enable researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.

    Language:R0100