Computational and Synthetic Approaches in Drug Design: Novel Methodologies and Applications
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".
Deadline for manuscript submissions: 30 July 2026 | Viewed by 2978
Special Issue Editor
Interests: medicinal chemistry; drug discovery; enzyme inhibitors
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The process of drug discovery has undergone a profound transformation over the past decades, driven by advances in computational science, synthetic chemistry, and molecular biology. The integration of in silico methodologies with synthetic approaches has significantly accelerated the identification, optimization, and validation of bioactive compounds, offering new opportunities to address complex biological targets and unmet medical needs. In this context, computational and synthetic strategies have emerged as complementary and indispensable pillars of modern drug design.
Advanced computational approaches enable the efficient and rational exploration of chemical space by predicting molecular properties, target interactions, and pharmacokinetic behavior, significantly accelerating drug discovery. Recent progress in artificial intelligence and data-driven methods has further expanded these capabilities, allowing the analysis of large datasets and the design of novel molecular scaffolds. Complementing these advances, modern synthetic methodologies translate computational insights into experimentally accessible compounds, with increasing attention to sustainability and synthetic accessibility.
The close interplay between computational design and synthetic feasibility is therefore essential for the rapid optimization of drug candidates with enhanced potency, selectivity, and drug-like properties. On this ground, this Special Issue aims to present cutting-edge research that leverages computational and/or synthetic approaches for the discovery and optimization of novel bioactive compounds, offering an overview of the current state of the art in this rapidly evolving field. Topics include the development of new in silico methodologies for drug discovery, as well as the application of established techniques, such as molecular docking, molecular dynamics, pharmacophore modeling, homology modeling, QSAR, and data-driven approaches, together with innovative and highly sustainable synthetic strategies. Submissions may comprise original research articles or reviews in which computational and/or synthetic methods are used to identify new drug candidates, guide compound synthesis, optimize hit-to-lead molecules, perform structure–activity relationship studies, analyze ligand-target interactions, or predict ADME/Tox profiles and key molecular properties of drug-like compounds.
Dr. Francesca Mancuso (francesca.mancuso@unime.it), is from Department of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, Viale F. Stagno d’Alcontres 31, 98166, Messina, Italy. Dr. Mancuso serves as the Guest Editor Assistant, supporting Dr. Serena Vittorio in managing this special issue.
Dr. Serena Vittorio
Guest Editor
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Keywords
- drug discovery
- medicinal chemistry
- computer-aided drug design
- molecular modelling and simulation
- synthetic methodologies
- sustainable chemistry
- artificial intelligence
- ADME/Tox profiling
- hit-to-lead optimization
- structure–activity relationship
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