NMR-Fragment Based Virtual Screening: A Brief Overview

Molecules

Benjamin Tam¹  Meenakshi Singh¹  Barak Akabayov¹ 

[1] Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 8410501, Israel;

关键词: fragment-based drug discovery;    nuclear magnetic resonance;    fragment based virtual screening;   

DOI  :  10.3390/molecules23020233

来源: DOAJ

【 摘 要 】

Fragment-based drug discovery (FBDD) using NMR has become a central approach over the last twenty years for development of small molecule inhibitors against biological macromolecules, to control a variety of cellular processes. Yet, several considerations should be taken into account for obtaining a therapeutically relevant agent. In this review, we aim to list the considerations that make NMR fragment screening a successful process for yielding potent inhibitors. Factors that may govern the competence of NMR in fragment based drug discovery are discussed, as well as later steps that involve optimization of hits obtained by NMR-FBDD.

【 授权许可】

Unknown