Volume : 13, Issue : 04, April – 2026

Title:

RECENT ADVANCES IN STRUCTURE-BASED DRUG DESIGN AND COMPUTATIONAL APPROACHES IN MEDICINAL CHEMISTRY FOR NOVEL THERAPEUTIC DEVELOPMENT

Authors :

Mr. Saurabh V. Kaulagi*, Mr. Baliram B. Saravade, Dr. Amit N. Panaskar, Dr. Bhayashri A. Panaskar, Dr. Kotresh Yaligar

Abstract :

Structure-Based Drug Design (SBDD) and computational approaches have revolutionized modern medicinal chemistry by enabling the rational and efficient development of novel therapeutic agents. Traditional drug discovery methods, which largely rely on trial-and-error strategies, are often time-consuming, costly, and associated with high failure rates. In contrast, SBDD utilizes the three-dimensional structural information of biological targets to design molecules with enhanced specificity, affinity, and pharmacological activity. The integration of computational techniques such as molecular docking, molecular dynamics simulations, quantitative structure–activity relationship (QSAR) modeling, pharmacophore mapping, and virtual screening has significantly accelerated the identification and optimization of lead compounds. Recent advancements, including cryo-electron microscopy (cryo-EM), fragment-based drug design, covalent inhibitor development, allosteric targeting, and the incorporation of multi-omics data, have further expanded the scope and applicability of SBDD. Additionally, the emergence of artificial intelligence (AI), machine learning (ML), big data analytics, and high-performance computing (HPC) has transformed drug discovery into a data-driven and predictive process. These technologies facilitate accurate prediction of drug–target interactions, pharmacokinetic properties, and toxicity profiles, thereby reducing late-stage failures. Despite these advancements, challenges such as data quality, computational limitations, and the gap between in silico predictions and in vivo outcomes remain. This review provides a comprehensive overview of recent advances in SBDD and computational drug design, highlighting their principles, applications, advantages, and limitations. Furthermore, it emphasizes the future potential of integrating computational and experimental approaches to develop safe, effective, and personalized therapeutics.
Keywords: Structure-Based Drug Design; Computational Drug Discovery; Molecular Docking; Molecular Dynamics; QSAR; Pharmacophore Modeling; Artificial Intelligence; Machine Learning; Fragment-Based Drug Design; Cryo-EM; Drug–Target Interaction; ADMET Prediction; Medicinal Chemistry

Cite This Article:

Please cite this article in press Saurabh V. Kaulagi et al., Recent Advances In Structure-Based Drug Design And Computational Approaches In Medicinal Chemistry For Novel Therapeutic Development., Indo Am. J. P. Sci, 2026; 13(04).

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