Journal of the American Society for Mass Spectrometry
Apr 4, 2022
The interpretation of ion mobility coupled to mass spectrometry (IM-MS) data to predict unknown structures is challenging and depends on accurate theoretical estimates of the molecular ion collision cross section (CCS) against a buffer gas in a low o...
Raman spectroscopy is a non-destructive and label-free molecular identification technique capable of producing highly specific spectra with various bands correlated to molecular structure. Moreover, the enhanced detection sensitivity offered by surfa...
To accelerate biomedical research process, deep-learning systems are developed to automatically acquire knowledge about molecule entities by reading large-scale biomedical data. Inspired by humans that learn deep molecule knowledge from versatile rea...
Current opinion in structural biology
Jan 21, 2022
Developing new drugs remains prohibitively expensive, time-consuming, and often involves safety issues. Accurate prediction of drug-target interactions (DTIs) can guide the drug discovery process and thus facilitate drug development. Non-Euclidian da...
Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
Jan 19, 2022
In metabolomics, retention prediction methods have been developed based on the structural and physicochemical characteristics of analytes. Such methods employ regression models, harnessing machine learning algorithms mapping experimentally derived re...
A machine learning approach has been applied to virtual screening for lysine specific demethylase 1 (LSD1) inhibitors. LSD1 is an important anti-cancer target. Machine learning models to predict activity were constructed using Morgan molecular finger...
The blood-brain barrier (BBB) controls the entry of chemicals from the blood to the brain. Since brain drugs need to penetrate the BBB, rapid and reliable prediction of BBB penetration (BBBP) is helpful for drug development. In this study, free-form ...
Journal of chemical information and modeling
Dec 2, 2021
Discovering new materials better suited to specific purposes is an important issue in improving the quality of human life. Here, a neural network that creates molecules that meet some desired multiple target conditions based on a deep understanding o...
Colorectal cancer (CRC) is the third most detected cancer and the second foremost cause of cancer deaths in the world. Intervention targeting p53 provides potential therapeutic strategies, but thus far no p53-based therapy has been successfully trans...
In this work, we develop a machine learning (ML) strategy to map the molecular structure to condensed phase charge-transfer (CT) properties including CT rate constants, energy levels, electronic couplings, energy gaps, reorganization energies, and re...