TL;DR
Key QM applications-torsional profiles, spectra prediction, reactivity analysis, and modeling of non-covalent interactions-highlighting their impact and limitations are reviewed, illustrating the trade-off between speed and accuracy.
Recent developments in QM-based molecular docking and HTD are reviewed, focusing on cases where QM is used explicitly in docking workflows.
This comprehensive review examines the fundamental principles underlying molecular docking and molecular dynamics simulations, their diverse applications in pharmaceutical development, and the significant limitations that currently constrain their predictive accuracy and applicability.
This chapter reviews how QM methods can guide synthesis planning by complementing chemist expertise, literature precedent, and computer-assisted synthesis planning (CASP) tools and demonstrates how QM-driven synthesis planning can support the identification of synthetically accessible drug candidates and advance progress in making the compounds.