Probing the links between in vitro potency, ADMET and physicochemical parameters

MP Gleeson, A Hersey, D Montanari… - Nature reviews Drug …, 2011 - nature.com
A common underlying assumption in current drug discovery strategies is that compounds
with higher in vitro potency at their target (s) have greater potential to translate into …

Roles of pyridine and pyrimidine derivatives as privileged scaffolds in anticancer agents

S Prachayasittikul, R Pingaew… - Mini Reviews in …, 2017 - ingentaconnect.com
Background: Cancer has been considered to be a global health concern due to the impact of
disease on the quality of life. The continual increase of cancer cases as well as the …

Making sense of large-scale kinase inhibitor bioactivity data sets: a comparative and integrative analysis

J Tang, A Szwajda, S Shakyawar, T Xu… - Journal of Chemical …, 2014 - ACS Publications
We carried out a systematic evaluation of target selectivity profiles across three recent large-
scale biochemical assays of kinase inhibitors and further compared these standardized …

Predicting drug-target interactions using Lasso with random forest based on evolutionary information and chemical structure

H Shi, S Liu, J Chen, X Li, Q Ma, B Yu - Genomics, 2019 - Elsevier
The identification of drug-target interactions has great significance for pharmaceutical
scientific research. Since traditional experimental methods identifying drug-target …

Phytochemical profile of Rosmarinus officinalis and Salvia officinalis extracts and correlation to their antioxidant and anti-proliferative activity

VG Kontogianni, G Tomic, I Nikolic, AA Nerantzaki… - Food chemistry, 2013 - Elsevier
The goal of this study was to monitor the anti-proliferative activity of Rosmarinus officinalis
and Salvia officinalis extracts against cancer cells and to correlate this activity with their …

Systems pharmacology-based dissection of mechanisms of Chinese medicinal formula Bufei Yishen as an effective treatment for chronic obstructive pulmonary …

J Li, P Zhao, Y Li, Y Tian, Y Wang - Scientific reports, 2015 - nature.com
The present work adopted a systems pharmacology-based approach to provide new
insights into the active compounds and therapeutic targets of Bufei Yishen formula (BYF) for …

Combining drug and gene similarity measures for drug-target elucidation

L Perlman, A Gottlieb, N Atias, E Ruppin… - Journal of …, 2011 - liebertpub.com
Understanding drugs and their modes of action is a fundamental challenge in systems
medicine. Key to addressing this challenge is the elucidation of drug targets, an important …

A system-level investigation into the mechanisms of Chinese Traditional Medicine: Compound Danshen Formula for cardiovascular disease treatment

X Li, X Xu, J Wang, H Yu, X Wang, H Yang, H Xu… - 2012 - journals.plos.org
Compound Danshen Formula (CDF) is a widely used Traditional Chinese Medicine (TCM)
which has been extensively applied in clinical treatment of cardiovascular diseases (CVDs) …

Effects of Qijian mixture on type 2 diabetes assessed by metabonomics, gut microbiota and network pharmacology

K Gao, R Yang, J Zhang, Z Wang, C Jia, F Zhang… - Pharmacological …, 2018 - Elsevier
Qijian mixture, a new traditional Chinese medicine (TCM) formula comprising of Astragalus
membranaceus, Ramulus euonymi, Coptis chinensis and Pueraria lobata, was designed to …

[HTML][HTML] Metabolomics and systems pharmacology: why and how to model the human metabolic network for drug discovery

DB Kell, R Goodacre - Drug Discovery Today, 2014 - Elsevier
Highlights•We now have metabolic network models; the metabolome is represented by their
nodes.•Metabolite levels are sensitive to changes in enzyme activities.•Drugs hitchhike on …