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.

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.

Scripts 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.