Chemical communications (Cambridge, England)
Apr 28, 2022
The discovery of new molecules and materials helps expand the horizons of novel and innovative real-life applications. In pursuit of finding molecules with desired properties, chemists have traditionally relied on experimentation and recently on comb...
Chemical communications (Cambridge, England)
Feb 17, 2022
Enzyme engineering is an important biotechnological process capable of generating tailored biocatalysts for applications in industrial chemical conversion and biopharma. Typical enhancements sought in enzyme engineering and evolution campaigns inclu...
Chemical communications (Cambridge, England)
Oct 12, 2021
Scaffold hopping has been widely used in drug discovery and is a topic of high interest. Here a deep conditional transformer neural network, SyntaLinker, was applied for the scaffold hopping of a phase III clinical Akt inhibitor, AZD5363. A number of...
Chemical communications (Cambridge, England)
Sep 6, 2021
In this work, a pendant droplet-based sensor is developed for the rapid and label-free detection of acetylcholinesterase (AChE) and its inhibitors. The detection limit of AChE reaches 0.17 mU mL. The pIC values of AChE inhibitors such as neostigmine,...
Chemical communications (Cambridge, England)
Jun 3, 2020
Homogeneous DNA-only keypad locks were built with multi-stranded scalable junction substrates and a series of double-stranded eliminators to differentially process correctly- and wrongly-added DNA inputs, respectively. Unlike conventional strategies ...
Chemical communications (Cambridge, England)
May 22, 2020
Protein-protein interfaces play essential roles in a variety of biological processes and many therapeutic molecules are targeted at these interfaces. However, accurate predictions of the effects of interfacial mutations to identify "hotspots" have re...
Chemical communications (Cambridge, England)
Jul 20, 2021
A low-cost and multi-channel smartphone-based spectrometer was developed for LIBS. As the CMOS detector is two-dimensional, simultaneous multichannel detection was achieved by coupling a linear array of fibres for light collection. Thus, besides the ...
Chemical communications (Cambridge, England)
Apr 27, 2021
We describe a graph-convolutional neural network (GCN) model, the reaction prediction capabilities of which are as potent as those of the transformer model based on sufficient data, and we adopt the Baeyer-Villiger oxidation reaction to explore their...
Chemical communications (Cambridge, England)
Jun 18, 2020
We report for the first time the integration of ultra-high-pressure liquid chromatography-tandem mass spectrometry with machine learning for identifying fatty acid metabolite biomarkers of ischemic stroke. In particular, we develop an optimal model t...
Chemical communications (Cambridge, England)
May 30, 2019
By coalescing bespoke machine learning and bioinformatics analyses with cell-based assays, we unveil the pharmacology of celastrol. Celastrol is a direct modulator of the progesterone and cannabinoid receptors, and its effects correlate with the anti...