Scaffold hopping in drug discovery using inductive logic programming. J. Chem. Inf. Model. 48 (5), 949-957.Tsunoyama, K., Amini, A., Sternberg, M. J., & Mu- ggleton, S. H. (2008). Scaffold hopping in drug discovery using inductive logic programming. J Chem Inf Model, 48(5),...
碰巧的是,“骨架跃迁(scaffold hopping)”也有很多其他的名字。例如,它也曾经被称为先导跃迁(Lead hopping);基于竞争情报的先导化合物发现(Competitive intelligence-based lead discovery);基于类似物的药物发现(Analogue-based drug discovery);快速...
碰巧的是,“骨架跃迁(scaffold hopping)”也有很多其他的名字。例如,它也曾经被称为先导跃迁(Lead hopping);基于竞争情报的先导化合物发现(Competitive intelligence-based lead discovery);基于类似物的药物发现(Analogue-based drug discovery);快速跟随者(Fast follower);专利突破(Patent busting);仿造的药物方法(Me-to...
(Open in a new window)PubMed (Open in a new window)Web of Science ®(Open in a new window)Google Scholar Acharya A, Yadav M, Nagpure M, et al., Molecular medicinal insights into scaffold hopping-based drug discovery success. Drug Discov Today. 2023;29(1): 103845. doi: 10.1016/j....
(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
It is not uncommon in drug discovery that the core fragment, typically called scaffold, of a molecule with an interesting biological activity cannot be developed further because of issues related to intellectual property, physicochemical properties, metabolic stability, or toxicity, to name only a few...
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
scaffold hopping, are challenging to model computationally. Although relative binding free energy (RBFE) calculations have shown success in predicting binding affinity changes caused by perturbing R-groups attached to a common scaffold, applications of RBFE calculations to modeling scaffold hopping are ...
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 ...
are particularly promising. Scaffold hopping is an efficient strategy that facilitates the identification of similar active compounds by strategically modifying the core structure of molecules, effectively narrowing the wide chemical space and enhancing the discovery of drug-like products. However, the pract...