Natural products (NPs) remain the most prolific resource for the development of smallmolecule drugs. Here we report a new machine learning approach that allows the identification of natural products with high accuracy. The method also generates simil...
PURPOSE: Chemotherapy-induced peripheral neuropathy (CIPN) is a common adverse side effect of cancer chemotherapy that can be life debilitating and cause extreme pain. The multifactorial and poorly understood mechanisms of toxicity have impeded the i...
Journal of biomolecular structure & dynamics
Dec 24, 2018
Matrix metal proteinases-12 (MMP-12) is a hot pharmaceutical target on the treatment of many human diseases. There's a crying need for designing and finding new MMP-12 inhibitors. In this work, four machine learning approaches, support vector machine...
Journal of chemical information and modeling
Dec 21, 2018
A key component of automated molecular design is the generation of compound ideas for subsequent filtering and assessment. Recently deep learning approaches have been explored as alternatives to traditional de novo molecular design techniques. Deep l...
Fluorescent probe-based analytical methods for biological species have gained increasing attention for their powerful detection and imaging capabilities. However, it is still occasionally problematic for accurate analyses due to the influence of the ...
Colorimetric detection of acetylcholinesterase (AChE) and its inhibitor organophosphates (OPs) is attractive for its convenience, but the addition of exogenous catalyst to produce a chromogenic agent may result in complexity and interference. Herein,...
BACKGROUND AND PURPOSE: Liquorice is the root of Glycyrrhiza glabra, which is a popular food in Europe and China that has previously shown benefits for skeletal fatigue and nutrient metabolism. However, the mechanism and active ingredients remain lar...
Journal of chemical information and modeling
Dec 4, 2018
The specific surface area (SSA) of ABO-type perovskite is one of the important properties associated with photocatalytic ability. In this work, data mining methods were used to explore the relationship between the SSA (in the range of 1-60 m g) of pe...
Technologies for mapping the spatial and temporal patterns of neural activity have advanced our understanding of brain function in both health and disease. An important application of these technologies is the discovery of next-generation neurotherap...
Journal of chemical information and modeling
Nov 6, 2018
Despite vibrational properties being critical for the ab initio prediction of finite-temperature stability as well as thermal conductivity and other transport properties of solids, their inclusion in ab initio materials repositories has been hindered...