DrugHIVE: Structure-based drug design with a deep hierarchical generative model
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Updated
Jul 22, 2024 - Python
DrugHIVE: Structure-based drug design with a deep hierarchical generative model
TAGMol: Target-Aware Gradient-guided Molecule Generation
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.
Script enables 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.
Here I am sharing a package containing scripts for SIFt analysis. These tools enable the user to compare the SIFts of docked ligands with a averaged reference SIFt by calculating the Tanimoto coefficients.
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