Software and Programming Tools in Pharmaceutical Research

Virtual Tools and Screening Designs for Drug Discovery and New Drug Development

Author(s): Sonal Dubey * .

Pp: 108-134 (27)

DOI: 10.2174/9789815223019124010007

* (Excluding Mailing and Handling)


The synergy between virtual tools and screening designs has catalyzed a transformative shift in drug discovery and new drug development. Leveraging computational models, molecular simulations, and artificial intelligence, virtual tools empower researchers to predict molecular interactions, assess binding affinities, and optimize drug-target interactions. This predictive capacity expedites the identification and prioritization of promising drug candidates for further investigation. Simultaneously, screening designs facilitate systematic and high-throughput evaluation of vast compound libraries against target proteins, enabling the rapid identification of lead compounds with desired pharmacological activities. Advanced data analysis techniques, including machine learning, enhance the efficiency and accuracy of hit identification and optimization processes. The integration of virtual tools and screening designs presents a holistic approach that accelerates the drug discovery pipeline. By expounding on rational drug design, these tools guide the development of novel compounds with enhanced properties. Furthermore, this approach optimizes resource allocation by spotlighting high-potential candidates and minimizing costly experimental iterations. As an outcome of this convergence, drug discovery processes are becoming more precise, efficient, and cost-effective. The resulting drug candidates exhibit improved efficacy, specificity, and safety profiles. Thus, the amalgamation of virtual tools and screening designs serves as a potent catalyst for innovation in drug discovery and new drug development, ensuring the delivery of transformative therapies to address unmet medical challenges. In this chapter, we shall be discussing different tools in detail with actual examples leading to successful stories.

Keywords: Drug discovery, Drug design, Designing software, Molecular modelling, Molecular docking, QSAR, Virtual screening.

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