Molecular Docking for Drug Discovery and Development

Dear Colleagues,

A new drug will take an average of 10–15 years and more than USD 2 billion before it can reach the pharmacy shelf. Traditionally, drug discovery depended on natural products as the main source of new drug molecules, but the process later shifted toward high-throughput synthesis and combinatorial chemistry-based development. New technologies such as high-throughput screening and artificial intelligence are being largely employed to reduce the cost and time spent at the early stages of drug discovery. Molecular host–guest docking forms the basis of drug action, whereby the drug molecule interacts with its biological macromolecular target.

Three-dimensional geometrical features and energetics of host–guest complexes formed by chiral molecules are nowadays studied by a combination of experimental and computational approaches that form the basis of the early stages of drug discovery. Molecular docking is a recognized computational structure-based approach used in drug discovery, as it allows the identification of potential drug targets and the prediction of molecular ligand–target interactions at the atomic level, starting from a biological target and a large variety of potential ligands (virtual screening).

This Special Issue aims to collect original research articles and reviews on diverse approaches used to study molecular docking in drug discovery and development.

Potential topics include, but are not limited to, the following:

• Spectroscopic approach to study host-guest interactions;
• Computational approaches to study host-guest interactions;
• Virtual screening of guest libraries;
• Artificial intelligence approaches.

Prof. Dr. Claudio Villani
Guest Editor

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• host-guest complexes
• binding free energy
• molecular docking
• scoring function
• solvent effects
• virtual screening
• computer-aided drug design