Innovative Approaches in Drug Design: The Pathway from Molecular Mechanisms to New Therapeutic Interventions

Dear Colleagues,

The field of drug design is undergoing a transformative phase characterized by the exploration of pioneering strategies that transcend traditional paradigms. At the heart of these innovative actions lies a deep understanding of the molecular foundations of diseases, coupled with the development of sophisticated tools and technologies which, informed by structural biology, computational chemistry, pharmacology, and bioinformatics, are aimed at manipulating these complex biological pathways. The elucidation of three-dimensional structures of relevant biomolecules at atomic resolution enables the precise targeting of specific molecular targets implicated in disease progression. Molecular docking, molecular dynamics simulations, quantitative structure–activity relationship (QSAR) modeling, and machine learning algorithms facilitate the virtual screening of compound libraries, prediction of drug–target interactions, and optimization of lead compounds, accelerating the identification of promising drug candidates as well as enabling the prediction of their pharmacokinetic and pharmacodynamic properties with remarkable precision.

Moreover, innovative approaches in drug design extend beyond conventional small-molecule therapeutics to incorporate biologics, nucleic acid-based therapies, gene editing technologies, and cell-based therapies. The emergence of precision medicine and personalized therapeutics further amplifies the potential of these innovative interventions to tailor treatments to individual patients based on their unique genetic profile, disease features, and clinical parameters.

Furthermore, interdisciplinary collaborations and translational research initiatives bridge the gap between basic science discoveries and clinical applications, facilitating the translation of innovative drug design strategies into tangible therapeutic interventions. From targeted cancer therapies and immunomodulatory agents to gene therapies and regenerative medicine approaches, these innovative interventions hold promise for addressing unmet medical needs and revolutionizing patient care across diverse therapeutic areas.

In this Special Issue, we welcome articles dealing with all aspects of drug design research, from basic to clinical studies, and invite scientists and drug specialists to publish their original research works, review articles, and communications on this wide health domain.

Dr. Cristina Manuela Drăgoi
Dr. Alina Crenguța Nicolae
Dr. Ion-Bogdan Dumitrescu
Guest Editors

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• drug design
• drug development
• therapeutic strategies
• preclinical and clinical drug research
• disease prognosis and response to therapy
• drug target discovery
• individualized therapy
• pharmacogenomics
• novel therapeutics
• medicinal chemistry
• biologics
• personalized medicine
• precision medicine