The second step addressed conformer generation and optimization where researchers employed a semi-empirical method called GFN2-xTB to generate three conformations for each drug-like molecule. Further refinement was achieved through minimization using a force field and meta-dynamics simulations. Finally, the conformations were clustered, and the lowest-energy structure from each cluster was chosen for further calculations. This approach ensured the inclusion of representative conformers for each molecule while maintaining computational efficiency.