The time and place for nature in drug discovery
The case for a renewed focus on Nature in drug discovery is reviewed; not in terms of
natural product screening, but how and why biomimetic molecules, especially those …
natural product screening, but how and why biomimetic molecules, especially those …
Syntheses of 3 H-1, 2, 4-triazol-3-ones by copper-promoted oxidative N–N bond formation of amidines with isocyanates
B Liang, X Cai, JY Liu, J Huang, Y Chen… - Organic Chemistry …, 2024 - pubs.rsc.org
This study presents an efficient strategy for constructing 3H-1, 2, 4-triazol-3-ones via a
copper-promoted [3+ 2] annulation reaction of amidine hydrochlorides and isocyanates. This …
copper-promoted [3+ 2] annulation reaction of amidine hydrochlorides and isocyanates. This …
[HTML][HTML] Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity
N-Acyl indolines 4 are potent, non-covalent Notum inhibitors developed from a covalent
virtual screening hit 2a. The lead compounds were simple to synthesise, achieved excellent …
virtual screening hit 2a. The lead compounds were simple to synthesise, achieved excellent …
ClusterX: a novel representation learning-based deep clustering framework for accurate visual inspection in virtual screening
S Chen, J Gao, J Chen, Y Xie, Z Shen… - Briefings in …, 2023 - academic.oup.com
Molecular clustering analysis has been developed to facilitate visual inspection in the
process of structure-based virtual screening. However, traditional methods based on …
process of structure-based virtual screening. However, traditional methods based on …
Design of a Potent, selective, and brain-penetrant inhibitor of Wnt-deactivating enzyme notum by optimization of a crystallographic fragment hit
Notum is a carboxylesterase that suppresses Wnt signaling through deacylation of an
essential palmitoleate group on Wnt proteins. There is a growing understanding of the role …
essential palmitoleate group on Wnt proteins. There is a growing understanding of the role …
Structural analysis and development of Notum fragment screening hits
The Wnt signaling suppressor Notum is a promising target for osteoporosis, Alzheimer's
disease, and colorectal cancers. To develop novel Notum inhibitors, we used an X-ray …
disease, and colorectal cancers. To develop novel Notum inhibitors, we used an X-ray …
Chalcone derivatives as novel, potent and selective inhibitors against human Notum: Structure–activity relationships and biological evaluations
JH Shi, B Zhao, LL Song, YQ Song, MR Sun… - Chinese Chemical …, 2024 - Elsevier
Human Notum (hNotum) inhibitors could be used for treating Wnt signalling-associated
diseases including colorectal cancer. Herein, two series of chalcone derivatives were …
diseases including colorectal cancer. Herein, two series of chalcone derivatives were …
Visualization, Exploration, and Screening of Chemical Space in Drug Discovery
JJ Naveja, FI Saldívar‐González… - Computational Drug …, 2024 - Wiley Online Library
The chapter discusses recent advances in computer‐aided drug discovery, with particular
emphasis on the concept and broad applications of chemical space and chemical or …
emphasis on the concept and broad applications of chemical space and chemical or …
ViSAS for entering chemical space: virtual screening of analog series and related advances
JJ Naveja-Romero, FI Saldívar-González… - 2022 - chemrxiv.org
The manuscript discusses recent advances on computer-aided drug discovery (CADD) with
focus on data-dependent drug discovery. Herein, we do not intend to review the many …
focus on data-dependent drug discovery. Herein, we do not intend to review the many …
Six-membered ring systems: diazines and benzo derivatives
KA Rinderspacher - Progress in Heterocyclic Chemistry, 2024 - Elsevier
In 2022 several major advances were made in the exploration of the chemistry of diazines
and their benzo derivatives. These compounds continue to find use as building blocks for …
and their benzo derivatives. These compounds continue to find use as building blocks for …