Rare neglected diseases may be neglected but are hardly rare, affecting hundreds of millions of people around the world. Here, we present a hit identification approach using AtomNet, the world's first deep convolutional neural network for structure-b...
Journal of chemical information and modeling
Jul 29, 2020
Coulomb matrix eigenvalues (CMEs) are global 3D representations of molecular structure, which have been previously used to predict atomization energies, prioritize geometry searches, and interpret rotational spectra. The properties of the CME represe...
'Polypharmacology' is usually used to describe the network-wide effect of a single compound, but traditional Chinese medicine (TCM) has a polypharmacological effect naturally based on the 'multi-components, multi-targets and multi-pathways' principle...
PURPOSE: To advance fundamental biological and translational research with the bacterium Neisseria gonorrhoeae through the prediction of novel small molecule growth inhibitors via naïve Bayesian modeling methodology.
Artificial intelligence (AI) has become a powerful tool in many fields, including drug discovery. Among various AI applications, molecular property prediction can have more significant immediate impact to the drug discovery process since most algorit...
New talaromydien A and talaroisocoumarin A (), together with nine known compounds (-), were isolated from a culture of the marine-derived sp. ZZ1616 in potato dextrose broth medium. Structures of the new compounds were elucidated based on their HRE...
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie
Jun 16, 2020
Several proteins including S-nitrosoglutathione reductase (GSNOR), complement Factor D, complement 3b (C3b) and Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK), have been demonstrated to be involved in pathogenesis pathways for Alzheimer's ...
The accurate modeling and prediction of small molecule properties and bioactivities depend on the critical choice of molecular representation. Decades of informatics-driven research have relied on expert-designed molecular descriptors to establish qu...
Journal of chemical information and modeling
Apr 17, 2020
The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early stage drug discovery is molecular genera...
Journal of chemical information and modeling
Apr 13, 2020
Fast and accurate prediction of NMR spectra enables automatic structure validation and elucidation of molecules on a large scale. In this Article, we propose an improved method of learning from an NMR database to predict the chemical shifts of NMR-ac...