AI Article Synopsis
- A successful drug must effectively target specific macromolecules while avoiding unintended interactions with other structures in the body.
- Recent advancements in computational tools have helped researchers understand and model the drug design process at the molecular level.
- This review will cover the available computational tools for enhancing selectivity in drug design, highlight key applications, and discuss future challenges.
Article Abstract
To be effective, a designed drug must discriminate successfully the macromolecular target from alternative structures present in the organism. The last few years have witnessed the emergence of different computational tools aimed to the understanding and modeling of this process at molecular level. Although still rudimentary, these methods are shaping a coherent approach to help in the design of molecules with high affinity and specificity, both in lead discovery and in lead optimization. It is the purpose of this review to illustrate the array of computational tools available to consider selectivity in the design process, to summarize the most relevant applications, and to sketch the challenges ahead.
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| http://dx.doi.org/10.2174/156802606775193338 | DOI Listing |
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