TL;DR
Recent developments in QM-based molecular docking and HTD are reviewed, focusing on cases where QM is used explicitly in docking workflows.
This chapter describes a structure-based computational approach to perform high-throughput ligand screens of chemical libraries using open-source software programs and illustrates this workflow with the enzymatic molecular target NAD(P)H:quinone oxidoreductase1 (NQO1), which is overexpressed in a number of human solid...
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.
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.
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 progre...
Molecular docking is an important step in drug discovery, enabling the evaluation of receptor-ligand affinity while reducing experimental costs and increasing the number of possible tests. However, the high computational cost associated with molecular docking remains a limiting factor that can restrict both the experim...
An integrated computational strategy involving pharmacophore mapping, molecular docking, molecular dynamics simulations, and density functional theory (DFT) analysis was employed to identify potential SaFtsZ inhibitors, highlighting compound 15 as a computationally predicted scaffold for the development of SaFtsZ-targe...
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