Results 61 to 70 of about 15,265 (249)

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

Storing the wisdom: chemical concepts and chemoinformatics [PDF]

, 2018
The purpose of the paper is to examine the nature of chemical concepts, and the ways in which they are applied in chemoinformatics systems. An account of concepts in philosophy and in the information sciences leads to an analysis of chemical concepts ...
David Bawden
core   +1 more source

Antiferromagnetic spin chain behavior and a transition to 3D magnetic order in Cu(D,L-alanine)2: Roles of H-bonds

, 2016
We study the spin chain behavior, a transition to 3D magnetic order and the magnitudes of the exchange interactions for the metal-amino acid complex Cu(D,L-alanine)2.H2O, a model compound to investigate exchange couplings supported by chemical paths ...
Calvo, Hernan L., Calvo, Rafael, Chagas, Edson F., Rapp, Raul E., Sartoris, Rosana P.   +4 more
core   +1 more source

Chelation and Stereodynamic Equilibria in Neutral Hypercoordinate Organosilicon Complexes of 1-Hydroxy-2-pyridinone [PDF]

, 2013
A series of neutral organosilicon compounds, R3Si(OPO) [R = Me (1), Et (2), Ph (3)], cis-R2Si(OPO)2 [R = Me (4), Et (5), iPr (6), tBu (7), Ph (9)], (CH2)3Si(OPO)2 (8), and cis-R2Si(OPO)Cl [R = Me (10), Et (11)] (OPO = 1-oxo-2-pyridinone) have been ...
Brennessel, William W, Kraft, Bradley M
core   +2 more sources

Bimetallic Complexes Supported by a Redox-Active Ligand with Fused Pincer-Type Coordination Sites [PDF]

, 2015
The remarkable chemistry of mononuclear complexes featuring tridentate, meridionally chelating “pincer” ligands has stimulated the development of ligand frameworks containing multiple pincer sites. Here, the coordination chemistry of a novel pentadentate
Fiedler, Adam T., Lindeman, Sergey, Wang, Denan   +2 more
core   +4 more sources

The Guanylate Cyclase C-cGMP Signaling Axis Opposes Intestinal Epithelial Injury and Neoplasia. [PDF]

, 2018
Guanylate cyclase C (GUCY2C) is a transmembrane receptor expressed on the luminal aspect of the intestinal epithelium. Its ligands include bacterial heat-stable enterotoxins responsible for traveler\u27s diarrhea, the endogenous peptide hormones ...
Rappaport, Jeffrey A., Waldman, Scott A.
core   +2 more sources

Ribozymes for RNA‐Catalyzed RNA Methylation and Labeling

Angewandte Chemie International Edition, EarlyView.
Ribozymes are powerful tools for site‐specific RNA modification. Their activities range from installing tags and fluorophores to generating natural RNA methylations, making them valuable tools to uncover the many functions that RNA plays in nature.
Carolin P. M. Scheitl, Claudia Höbartner   +1 more
wiley   +1 more source

A new bonded silica based on an amino acid derivative as a TLC stationary phase to solve nitrophenol structural isomerism and ibuprofen stereoisomerism

Future Journal of Pharmaceutical Sciences, 2020
Background Many amino acids and their derivatives have been used previously as chiral selectors in thin layer chromatography. Herein, we reported the synthesis, characterization, and chromatographic evaluation of a new modified stationary phase based on (
Mouhammad Abu Rasheed, Ahmad Alshaghel, Amir Alhaj Sakur   +2 more
doaj   +1 more source

Pharmacogenetic CYP2B6 variants affect steroid hormone metabolism in human breast cancer cells

British Journal of Clinical Pharmacology, EarlyView.
Common genetic CYP2B6 variants correlate with adverse breast cancer outcome. The oestrogen metabolites estriol and 16‐epiestriol, which are formed downstream of CYP2B6‐catalysed 16α/β‐hydroxytestosterone, may be linked to elevated breast cancer risk and might increase due to the demonstrated CYP2B6 variants‐related metabolic shifts.
Marco Hoffmann, Julian Peter Müller, Stefan Düsterhöft, Sabrina Yamoune, Katja Susanne Just, Julia Carolin Stingl   +5 more
wiley   +1 more source

Stereoisomerism‐controlled Packing in Ladder‐type Indacenodithieno[3,2‐b]thiophene Crystals

Aggregate
Stereochemistry is a potent way to direct the molecular packing in condensed phases. Here, we synthesized the enantiopure, racemic, and achiral isomers of p‐type small molecule, that is, indacenodithieno[3,2‐b]thiophene, to understand the impact of ...
Meenal Kataria, Masaki Nobuoka, Yusuke Tsutsui, Takayuki Tanaka, Rajendra Prasad Paitandi, Yuta Takemasa, Wookjin Choi, Shu Seki   +7 more
doaj   +1 more source