In-Silico Methods for Drug Design and Discovery

Dear Colleagues,

In silico techniques are regarded as useful and powerful tools to enhance rational drug design in the medicinal chemistry field. In particular, computer-aided drug design (CADD) approaches rapidly respond to the increasing economic pressure on the pharmaceutical industry in the development of new drugs by ensuring a rapid and economic lead structure discovery. On the other hand, the computational procedures can be very heterogeneous, involving interdisciplinary skills to rationally design successfully and commercially feasible drugs. Among the methods in the drug discovery process, pharmacophore modeling, three-dimensional quantitative structure–activity relationships (3D-QSARs), comparative molecular similarity indices analysis (CoMSIA), and comparative molecular field analysis (CoMFA) can be considered the most significant ligand-based (LB) methods for rapid virtual screening (VS) procedures and for rationalizing the activities of a set of ligands. Moreover, the recent combination of molecular dynamics (MD) and QSAR computed descriptors led to new computational tools, the so-called MD-QSAR models, with enhanced predictive power. Instead, structure-based drug design (SBDD) is a more specific, efficient, and rapid process for lead discovery and optimization. Indeed, it is interested in the 3D structure of a target protein and the knowledge of the disease at the molecular level. In the last decade, we obtained major advances in the field, such as molecular dynamics, free energy perturbation, machine learning, and de novo molecular generation, among others.

This Special Issue aims to present a modern overview of recent developments in the molecular modeling field, particularly applied to medicinal chemistry discovery. Manuscripts that mainly describe computational studies need to be accompanied by experimental validation.

• Virtual screening and lead identification;
• Rational drug design and lead optimization;
• Development and application of in silico approaches;
• Explanation of the mechanism of various proteins involved in various diseases;
• Application of advanced search methods.

We look forward to receiving your contributions. 

Dr. Roberta Rocca
Dr. Anna Artese
Guest Editors

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