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 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.