mgltools

Computational docking project of EGFR wildtype and clinically relevant mutants (L858R, T790M, Exon20ins) with first-, second-, and third-generation TKIs. Includes automated data fetching, preprocessing, docking with AutoDock Vina, and statistical analysis of binding affinities.

Automated Windows pipeline that protonates ligand PDB files at pH 7.4 and converts them in bulk to AutoDock-ready PDBQT format using Open Babel 3 + MGLTools

This repository provides a demonstration of basic molecular docking using software tools such as AutoDock and ChimeraX. These techniques form part of the curriculum of the Bioinformatics practical course offered by Ahmedabad University, under the course code BIO205.