While the studies add to the plethora of recently published works on the "drug-likeness" of NPs, it no doubt increases our understanding of the physicochemical properties that make NPs fall within the ranges associated with "drug-like" molecules....
Estimation of drug-likeness properties of GC–MS separated bioactive compounds in rare medicinal Pleione maculata using molecular docking technique and SwissADME in silico tools 来自 Semantic Scholar 喜欢 0 阅读量: 31 作者: HD Sympli 摘要: The main aim of the paper was to determine bioactive ...
The use “filters” is proposed to assess the compounds for their “Drug-Likeness” properties, i.e., the resemblance of the analyzed compounds to known drugs, to increase the probability of identifying compounds with the desired properties. We developed the World-Wide Approved Drugs (WWAD) ...
A druglike molecule has properties like this: Optimal solubility to both water and fat, because an orally administered drug has to go through the intestinal lining, carried in aqueous blood and penetrate the lipid cellular membrane to reach the inside of a cell. The model compound for the ...
Furthermore, the compounds were analyzed for ADMET and drug likeness properties of compounds determined as Lipinski, Veber, and Ghose's rules ( http://www.swissadme.ch/ ). As obtained molecular docking analysis results, luteolin, chrysin, hydroxyflavone, and apigenin may be a candidate for ...
ADME and drug-likeness properties In the absorption phase, over half of compounds isolated from CWJ showed poor OB, whereas 14/39 compounds had better OB (Table 1). Additionally, HIA analysis revealed that more than 87% of these compounds can be well absorbed via intestinal tract (prediction ...
Background In this work, we analyzed and compared the distribution profiles of a wide variety of molecular properties for three compound classes: drug-like... M Shen,S Tian,Y Li,... - 《Journal of Cheminformatics》 被引量: 36发表: 2012年 ...
Drug likeness, absorption, distribution, metabolism, excretion and toxicity property gives an idea about the pharmacokinetic properties of the title molecule. The binding energy of the nonbonding interaction with Histidine 41 and Cysteine 145, present a clear view that 2(2E)-methyl-2-[(4-oxo-4H...
introduced the Quantitative Estimation of Drug-Likeness (QED) score [4] based on desirability functions fitted to the distributions of eight physicochemical properties, including properties used by Veber filters [3], the number of aromatic rings, and the number of structural alerts. QED not only ...
The concept of drug-likeness helps to optimise pharmacokinetic and pharmaceutical properties, for example, solubility, chemical stability, bioavailability and distribution profile. A number of molecular descriptors have emerged as reasonably informative and predictive, for example, the Rule-of-Five. Here,...