Teaser: Is there a distinct relationship between the accuracy of prediction and molecular similarity? Can we estimate the accuracy of property prediction for new compounds? This manuscript contains 17 pages including an abstract, 1 table and 3 figures. 2 This article reviews recent developments in methods to access the accuracy of prediction and applicability domain of ADMET models and methods ...

Multi-drug resistant (MDR) and extensively-drug (XDR) as a result of continuous use antibiotics encourage the development new antimycobacterial drugs. In this study, 13 flavonoid compounds from flamboyant leaf plant were studied for their inhibitory properties MtKasA, MtDprE, MtPank which are significant enzymes in Mycobacterium tuberculosis, well molecular docking, dynamics, prediction ADMET-d...

We report the rational design of PI5P4Kα/γ dual inhibitors. ARUK2007145 (39) is disclosed as a potent, cell-active probe molecule with ADMET properties amenable to conducting experiments in cells.

HIGHLIGHTS The effects of different extraction methods/solvents on the plant's biological activity effect various chemical components plant Biological activities extracts from Analysis major phenolic compounds and in-silico ADMET prediction

Chair of Chemical Materials Science, Department of Chemistry, University of Konstanz, Germany Introduction Poly(p-phenylene vinylene) (PPV) and its derivatives are amongst the most widely studied class of conjugated polymers since the discovery of their electroluminescent properties in 1990. These polymers are studied for applications in numerous photonic devices such as organic solar cells, or...