In Silico Design and Selection of CD44 Antagonists
Abstract
Drug discovery is a process that aims to identify drug candidates by a thorough evaluation of the biological activity of small synthetic molecules or biomolecules.The modern drug discovery process includes identifying the disease to be treated and its unmet medical needs; selecting a druggable molecular target and validating it; developing in vitro assays for high throughput screening of compound libraries to identify hits against the target; hit optimization to generate lead compounds with adequate efficacy, potency, and selectivity in animal models.Subsequently, the lead compounds are further optimized to improve their potency and pharmacokinetics before moving forward with clinical development.Computational strategies are now necessary tools for speeding up multiple steps of the drug discovery process.The use of such approaches is described in this chapter.
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