Scaffold Hopping(骨架跃迁)是药物设计中通过替换已知活性化合物的主骨架生成新分子的策略,旨在优化生物活性、成药性及突破专利
必应词典为您提供Scaffold-Hopping的释义,网络释义: 骨架迁越;骨架跃迁;跳跃式;
Scaffold-hopping from thienopyrimidine acids 1 and 2, supported by X-ray structure determination, identified 3-methylimidazolin-4-one amides 20-24 as potent inhibitors of Notum with activity across three orthogonal assay formats (biochemical, extra-cellular, occupancy). A preferred example 24 ...
内容提示: TECHNOLOGIESDRUG DISCOVERYTODAYScaffold hoppingHans-Joachim Bo ¨hm, Alexander Flohr, Martin Stahl*Molecular Structure and Design, Pharmaceuticals Division, F. Hoffmann-La Roche AG, PRBD-CS, Building 092/3.56B, CH-4070 Basel, SwitzerlandThe aim of scaffold hopping is to discover ...
Scaffold hopping is a central task of modern medicinal chemistry for rational drug design, which aims to design molecules of novel scaffolds sharing similar target biological activities toward known hit molecules. Traditionally, scaffolding hopping depen
The termscaffold focuses this quest on core structures of compounds,which is a key aspect of the exercise and a potential caveat atthe same time. Importantly, scaf f old hopping calculations havethus far mostly been carried out by comparing compounds, butthe results are evaluated by comparing ...
the practical application of 3D-SBDD generative models is hampered by their slow processing speeds. To address this bottleneck, we introduce TurboHopp, an accelerated pocket-conditioned 3D scaffold hopping model that merges the strategic effectiveness of traditional scaffold hopping with rapid generation ...
(2004) Böhm et al. Drug Discovery Today: Technologies. The aim of scaffold hopping is to discover structurally novel compounds starting from known active compounds by modifying the central core structure of the molecule. Scaffold hopping is a central
Scaffold hopping 脚手架跳跃 相关领域 脚手架 纳米技术 支架蛋白 芯(光纤) 分子 化学 计算机科学 材料科学 生物化学 电信 信号转导 有机化学 数据库 网址 https://doi.org/10.1016/j.ddtec.2004.10.009 DOI 10.1016/j.ddtec.2004.10.009 复制 doi ...
Although for many methods successful prospective uses have been reported, rigorous systematic benchmarking of scaffold hopping is still challenging due to the lacking consensus in the definition of a scaffold. Despite their drawbacks, computational scaffold extraction methods have been frequently used in ...