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Fsp3:药物相似性的新参数。,Drug Discovery Today - X-MOL
在这里,我们整理了与sp 3碳原子分数(Fsp 3)相关的研究,包括相关的高通量筛选(HTS)案例、基于Fsp 3的结构修改以及改进策略。 我们还介绍了螺环支架的新合成方法。
Fsp3: A new parameter for drug-likeness - ScienceDirect
Oct 1, 2020 · As a descriptor that can accurately express the properties of compounds, Fsp 3 has become an important indicator of screening hits. Here, we summarize relevant cases in which Fsp 3 and other descriptors have successfully guided new drug research in recent years. We also analyze characteristics that limit its application, providing inspiration ...
Fsp 3 : A new parameter for drug-likeness - PubMed
It can be defined as the similarity between compounds and drugs. Here, we collate research related to the fraction of sp 3 carbon atoms (Fsp 3), including related high-throughput screening (HTS) cases, structural modifications based on Fsp 3, and strategies to improve it. We also introduce new synthetic methods for spirocyclic scaffolds.
Design, Synthesis, and Analytical Evaluation of Fsp 3 ‐Inspired …
Aug 12, 2022 · We sought to improve upon the highly Raman‐active, yet rigid, lipophilic, and aggregative, bisarylbutadiyne (BADY) motif by introducing Fsp 3 character. BADY analogues were designed, efficiently synthesised, and analysed by mass spectrometry – revealing a statistical correlation between compound aggregation and cLogP, but no correlation ...
Fsp³-enriched Screening Compound Library - Life Chemicals
Jul 3, 2023 · These novel drug-like molecules possess an increased Fsp 3 fraction ≥ 0.47 (mean value 0.60), as well as high chemical and structural diversity. Additionally, a Diversity Screening Set of 3,200 structurally-diverse sp 3 -enriched molecules was prepared to provide the most-promising drug-like screening compounds for phenotypic or target-based ...
Heterocyclic Assembly: An Underutilized Disconnection with …
Jan 28, 2025 · This heterocyclic formation strategy allows medicinal chemists to access much wider chemical space, especially for analogs with higher Fsp 3 vs state-of-the-art heterocycle functionalization methods. The direct impact on medicinal chemistry programs is underscored by adapting and miniaturizing the synthesis of N2-indazoles and C2-benzimidazoles ...
Fsp3: A new parameter for drug-likeness.,Drug Discovery Today
It can be defined as the similarity between compounds and drugs. Here, we collate research related to the fraction of sp 3 carbon atoms (Fsp 3), including related high-throughput screening (HTS) cases, structural modifications based on Fsp 3, and strategies to improve it. We also introduce new synthetic methods for spirocyclic scaffolds.
Design and Synthesis of Fsp 3 -Rich, Bis-Spirocyclic-Based …
May 10, 2016 · Bis-spirocyclic frameworks occur in natural products and other biologically relevant metabolites and show attractive features, such as molecular compactness, structural complexity, and three-dimensional character.
SAR Exploration Guided by LE and Fsp 3 : Discovery of a Selective …
Jan 1, 2016 · After SAR investigation based on a prospective consideration of two drug-likeness metrics, ligand efficiency (LE) and fraction of sp 3 carbon atoms (Fsp 3), significant improvement of metabolic stability as well as reduction of CYP inhibition was observed, which finally led to discovery of a selective and orally efficacious RORγ inhibitor 3z.
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