Journal
MINI-REVIEWS IN MEDICINAL CHEMISTRY
Volume 21, Issue 16, Pages 2227-2248Publisher
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/1389557521666210226145328
Keywords
Drug design; medicinal chemistry; new molecular entities; FDA-approved drugs; structure-based drug design; SBDD; ligand-based drug design; LBDD; fragment-based drug design; FBDD
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Funding
- Coordination of Improvement of Higher Education Personnel -Brazil (CAPES)
- National Council for Scientific and Technological Development (CNPq)
- Sao Paulo Research Foundation (FAPESP)
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The development of new drugs has become increasingly challenging over the decades, necessitating continuous evolution and multidisciplinary approaches in medicinal chemistry strategies. Structure-based, ligand-based, and fragment-based drug design techniques play crucial roles in the design and optimization of successful New Molecular Entities approved by the FDA.
The development of new drugs is becoming notably harder each decade. To overcome the present pitfalls in the drug development pipeline, such as those related to potency, selectivity, or absorption, distribution, metabolism, excretion and toxicity properties, medicinal chemistry strategies need to be in continuous evolution and need to become even more multidisciplinary. In this review, we present how structure-based, ligand-based, and fragment-based drug design (SBDD, LBDD, and FBDD, respectively) and their respective techniques were used for the design and optimization of successful cases of New Molecular Entities (NMEs) approved by the Food and Drug Administration (FDA).
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