Journal of chemical information and modeling
Dec 22, 2020
In this study, machine learning algorithms were investigated for the classification of organic molecules with one carbon chiral center according to the sign of optical rotation. Diverse heterogeneous data sets comprising up to 13,080 compounds and th...
Drug-induced liver injury (DILI) is a crucial factor in determining the qualification of potential drugs. However, the DILI property is excessively difficult to obtain due to the complex testing process. Consequently, an screening in the early stage...
Zeitschrift fur Naturforschung. C, Journal of biosciences
Dec 17, 2020
The phytochemical investigation of led to the isolation of 18 known compounds of which were four flavones, three anthraquinones, one phenyl propanoic derivative, five triterpenoids, four steroids and a mixture of glucose. Luteolin () and soranjidiol...
Current opinion in structural biology
Dec 15, 2020
Much scientific enquiry across disciplines is founded upon a mechanistic treatment of dynamic systems that ties form to function. A highly visible instance of this is in molecular biology, where characterizing macromolecular structure and dynamics is...
Permeation through the blood-brain barrier (BBB) is among the most important processes controlling the pharmacokinetic properties of drugs and other bioactive compounds. Using the fragmental (substructural) descriptors representing the occurrence num...
The constant evolution of the illicit drug market makes the identification of unknown compounds problematic. Obtaining certified reference materials for a broad array of new analogues can be difficult and cost prohibitive. Machine learning provides a...
Subtype-selective drugs are of great therapeutic importance as they are expected to be more effective and with less side-effects. However, discovery of subtype selective inhibitors was hampered by the high similarity of the binding sites within subfa...
Histone deacetylase 3 (HDAC3) is a potential drug target for treatment of human diseases such as cancer, chronic inflammation, neurodegenerative diseases and diabetes. Machine learning (ML) as an essential cheminformatics approach has been widely use...
Though promising, identifying synergistic combinations from a large pool of candidate drugs remains challenging for cancer treatment. Due to unclear mechanism and limited confirmed cases, only a few computational algorithms are able to predict drug s...
Small molecules with multitarget activity are capable of triggering polypharmacological effects and are of high interest in drug discovery. Compared to single-target compounds, promiscuity also affects drug distribution and pharmacodynamics and alter...