Faculty Opinions recommendation of Recent progress in understanding activity cliffs and their utility in medicinal chemistry.

Author(s):  
John Lowe
2013 ◽  
Vol 57 (1) ◽  
pp. 18-28 ◽  
Author(s):  
Dagmar Stumpfe ◽  
Ye Hu ◽  
Dilyana Dimova ◽  
Jürgen Bajorath

2020 ◽  
Vol 24 (19) ◽  
pp. 2256-2271
Author(s):  
Dau Xuan Duc

: Benzo[b]thiophenes are aromatic heterocyclic compounds containing benzene and thiophene rings. This class of heterocycles is present in a large number of natural and non-natural compounds. Benzo[b]thiophene derivatives have a broad range of applications in medicinal chemistry such as antimicrobial, anticancer, antioxidant, anti-HIV and antiinflammatory activities. The use of benzo[b]thiophene derivatives in other fields has also been reported. Various benzo[b]thiophenes compounds have been employed as organic photoelectric materials, while several benzo[b]thiophenes have been used as organic semiconductors. Benzo[b]thiophenes have also been used as building blocks or intermediates for the synthesis of pharmaceutically important molecules. : Due to such a wide range of applicability, the synthesis of benzo[b]thiophene derivatives has attracted intensive research. Numerous mild and efficient approaches for the synthesis of benzo[b]thiophenes have been developed over the years. Different catalysts and substrates have been applied for benzo[b]thiophene synthesis. This review will focus on the studies in the construction of benzo[b]thiophene skeleton, which date back from 2012.


2012 ◽  
Vol 55 (7) ◽  
pp. 2932-2942 ◽  
Author(s):  
Dagmar Stumpfe ◽  
Jürgen Bajorath

F1000Research ◽  
2014 ◽  
Vol 3 ◽  
pp. 36 ◽  
Author(s):  
Ye Hu ◽  
Antonio de la Vega de León ◽  
Bijun Zhang ◽  
Jürgen Bajorath

Matched molecular pairs (MMPs) are widely used in medicinal chemistry to study changes in compound properties including biological activity, which are associated with well-defined structural modifications. Herein we describe up-to-date versions of three MMP-based data sets that have originated from in-house research projects. These data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based upon retrosynthetic rules. The data sets have in common that they have been derived from compounds included in the latest release of the ChEMBL database for which high-confidence activity data are available. Thus, the activity data associated with MMP-based activity cliffs, SAR transfer series, and retrosynthetic MMPs cover the entire spectrum of current pharmaceutical targets. Our data sets are made freely available to the scientific community.


2006 ◽  
Vol 13 (25) ◽  
pp. 2981-2993 ◽  
Author(s):  
Bentham Science Publisher Bentham Science Publisher

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