Innovations in Drug Discovery and Pharmacotherapy: Integrating Computational, Experimental, Translational, and Clinical Approaches

The increasing prevalence of various diseases demands the urgent need to explore new pharmaceutical resources and therapeutic innovations. The pharmaceutical industry has historically provided innovative therapeutic solutions through biological and biosimilar medicines with pharmaceutical potential, including monoclonal antibodies, cytokines, growth factors, hormones, enzymes, vaccines, and blood products. However, with pharmaceutical spending comprising a significant portion of global health costs, the growing demand for chemical diversity in pharmaceutical screening programs, and the potential benefits of new therapies in extending life expectancy and improving quality of life, the identification of novel therapeutic drug technology presents an exciting opportunity.

Pharmaceutical development is a highly complex process, requiring rigorous screening, lead compound identification, and multiple stages of preclinical and clinical evaluation to ensure efficacy and safety. Recent advancements in in silico assays have revolutionized early-stage drug discovery, allowing researchers to study the connectivity of molecules, obtain topological indices, and accurately predict the physicochemical and biological properties of various groups of compounds before clinical experimentation. However, in vitro and in vivo studies remain indispensable, allowing researchers to generate high-quality information on the safety and efficacy of their drug candidates, providing complementary information to the in silico models to help identify other potential drugs through computational models. The integration of these three approaches—in silico, in vitro, and in vivo—is essential for identifying and optimizing novel therapeutics.

This Special Issue focuses on breakthroughs in drug discovery and pharmacotherapeutics across computational, experimental, translational, and clinical models.

We invite articles on the discovery, development, and characterization of novel bioactive molecules. Topics of interest include, but are not limited to:
• Pharmacological properties of new bioactive compounds;
• Innovative clinical trial designs and conduct;
• Emerging therapies for chronic diseases;
• Molecules with antioxidant, antiapoptotic, or anti-inflammatory properties;
• Bioactive compounds targeting cell survival and signaling pathways;
• Novel protein and non-protein protease inhibitors;
• Advances in pharmacogenetics, genomics, and biomarker-driven drug development and clinical practice;
• Bioactive molecules with anti-bacterial, anti-fungal, or antiviral properties, including immunomodulatory combinations.

Article types and fees

This Special Issue accepts the following article types, unless otherwise specified in the Special Issue description:

• Brief Research Report
• Editorial
• Mini Review
• Original Research
• Perspective
• Review
• Systematic Review
• Technology and Code

Articles that are accepted for publication by our external editors following rigorous peer review incur a publishing fee charged to Authors, institutions, or funders.

Article types

This Special Issue accepts the following article types, unless otherwise specified in the Special Issue description:

• Brief Research Report
• Editorial
• Mini Review
• Original Research
• Perspective
• Review
• Systematic Review
• Technology and Code

Keywords: in silico, in vivo, in vitro, pharmaceutics, innovation, nanotechnology