Molecular Modeling Analysis and Conformational Search of Natural Products and Synthesized Compounds

Dear Colleagues,

In the last two decades, molecular modeling has played a pivotal role in the rational drug discovery process due to improved computational technologies and the availability of structural and biological information on active compounds and potential targets. In order to design a potent and selective drug, it is crucial to understand essential ligand–receptor interactions by analyzing structural information from X-ray crystal and NMR structures of ligand–protein complexes. Ligand conformational properties are of key importance both in structure-based and in ligand-based design. Accounting for the full molecular flexibility of both ligands and proteins simultaneously is extremely complex, and the need for low-energy conformers, especially aimed at finding bioactive conformation, has been long recognized. Therefore, several search algorithms and sampling methods have been developed and implemented in protocols for generating conformers of small, drug-like molecules. In this context, the study of natural products is still attracting a great scientific attention, and their current importance as valuable leads for drug discovery is undebatable.

The aim of this Special Issue is to present a modern overview of recent developments in molecular modeling analysis and the conformational search for natural products and synthesized compounds. Reviews, full papers, and short communications, covering the methodological and theoretical aspects of the current trends in the drug discovery process, are all welcome.

Dr. Anna Artese
Guest Editor

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