Important Lead Optimization Tools & Techniques in Drug Discovery Process

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Ritesh R. Naik
S. N. Khachane


Lead optimization is one of the important phases of Drug Discovery Process in which researchers design, synthesize, and retest analogues of primary lead compounds. Identified lead molecules are used as the starting point for detailed chemical modifications in order to further improve their target specificity and selectivity and their pharmacokinetic and safety profiles, while maintaining the favorable properties of the lead compounds. Assessments of the pharmacological properties of Absorption, Distribution, Metabolism, and Excretion (ADME) of chemical leads are critical to their initial selection, and establishes benchmarks against which compounds synthesized during lead optimization. There are a tremendous number of tools available to discovery scientists to screen compounds for optimization of ADME properties and selection of better lead molecule. However, the use of these tools has generally been to characterize these compounds rather than to select among them. Many of the tools and technologies for lead discovery overlap with lead optimization as researchers attempt to incorporate the best drug characteristics early in the process. While the approaches taken may vary, the central theme is the same: make it better, faster, and more efficient. This review article summarized brief outline on lead optimization strategies and techniques used in drug discovery process.

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Ritesh R. Naik, & S. N. Khachane. (2022). Important Lead Optimization Tools & Techniques in Drug Discovery Process. International Organization of Research & Development | IORD | www.iord.In | Research and Development, 10(1). Retrieved from