Synthesis and biological activity of conformationally restricted indole-based inhibitors of neurotropic alphavirus replication: Generation of a three-dimensional pharmacophore

2021 ◽  
Vol 46 ◽  
pp. 128171
Author(s):  
Scott J. Barraza ◽  
Janice A. Sindac ◽  
Craig J. Dobry ◽  
Philip C. Delekta ◽  
Pil H. Lee ◽  
...  
ACS Omega ◽  
2020 ◽  
Vol 5 (36) ◽  
pp. 23164-23174
Author(s):  
Mirei Mizuno ◽  
Kazunori Mori ◽  
Keisuke Tsuchiya ◽  
Takashi Takaki ◽  
Takashi Misawa ◽  
...  

Author(s):  
Pedro J Ballester ◽  
W. Graham Richards

Molecular databases are routinely screened for compounds that most closely resemble a molecule of known biological activity to provide novel drug leads. It is widely believed that three-dimensional molecular shape is the most discriminating pattern for biological activity as it is directly related to the steep repulsive part of the interaction potential between the drug-like molecule and its macromolecular target. However, efficient comparison of molecular shape is currently a challenge. Here, we show that a new approach based on moments of distance distributions is able to recognize molecular shape at least three orders of magnitude faster than current methodologies. Such an ultrafast method permits the identification of similarly shaped compounds within the largest molecular databases. In addition, the problematic requirement of aligning molecules for comparison is circumvented, as the proposed distributions are independent of molecular orientation. Our methodology could be also adapted to tackle similar hard problems in other fields, such as designing content-based Internet search engines for three-dimensional geometrical objects or performing fast similarity comparisons between proteins. From a broader perspective, we anticipate that ultrafast pattern recognition will soon become not only useful, but also essential to address the data explosion currently experienced in most scientific disciplines.


1975 ◽  
Vol 25 (6) ◽  
pp. 803-809 ◽  
Author(s):  
P. Krogsgaard-Larsen ◽  
G. A. R. Johnston ◽  
D. R. Curtis ◽  
C. J. A. Game ◽  
R. M. McCulloch

2004 ◽  
Vol 70 (2) ◽  
Author(s):  
Alessandro P. S. de Moura ◽  
Celso Grebogi

2013 ◽  
Vol 69 (2) ◽  
pp. o172-o173 ◽  
Author(s):  
Irene Nehls ◽  
Olaf Hanebeck ◽  
Roland Becker ◽  
Franziska Emmerling

The title compound, {2-[(2-carbamoylethyl)amino]-3-methylpentanoic acid}, C9H18N2O3, is of interest with respect to its biological activity. It was formed during an addition reaction between acrylamide and the amino acid isoleucine. The crystal structure is a three-dimensional network built up by intermolecular N—H...O and O—H...N hydrogen bonds.


2016 ◽  
Vol 3 ◽  
pp. 1-32
Author(s):  
Brooks Britt ◽  
Daniel Chure

This field trip focuses on the Late Triassic-Early Jurassic transition in northeastern Utah. This transition records one of the most striking terrestrial environmental transformations in the history of North America, wherein the fluvio-lacustrine Chinle Formation is transgressed by the vast erg system of the Nugget (Wingate+Navajo)/Navajo/Aztec Sandstones. Exposures in northeastern Utah are ideal for studying this transition as they are closely spaced and accessible. The uppermost Chinle Formation beds are lacustrine/fluvial fine-grained sediments which are overlain by increasingly drier, sandy, transitional beds. The non-eolian basal beds of the Nugget Sandstone preserve a Late Triassic ichnofauna, with some sites including Brachychirotherium tracks. Large-scale dune deposits comprise most of the Nugget Sandstone and contain vertebrate (Brasilichnium) tracks and a diverse invertebrate ichnofauna. Interdunal, carbonate, spring mounds, as much as 3 m tall, fed carbonate freshwater lake deposits containing gastropod body fossils and invertebrate ichnofossils. Another lacustrine deposit, located at the Saints & Sinners Quarry, is on the shoreline of a non-carbonate interdunal lake/oasis. Over 11,500 bones have been collected from the site and represent two theropod dinosaur taxa, sphenodonts, sphenosuchians, a pterosaur, and drepanosaurs (with many complete, three-dimensional, articulated skeletons). In addition to bones, dinosaur trackways are also preserved in shoreline and other interdunal beds. The fauna shows that this interdunal area of the Nugget Sandstone was the site of intense biological activity. The drepanosaurs are chronologically significant in that they are restricted globally to the Late Triassic, indicating that at least the lower one-fourth to one-third of the formation is Late Triassic in age.


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