ADMET in silico modelling: towards prediction paradise?

H Van De Waterbeemd, E Gifford - Nature reviews Drug discovery, 2003 - nature.com
Following studies in the late 1990s that indicated that poor pharmacokinetics and toxicity
were important causes of costly late-stage failures in drug development, it has become …

In vitro blood–brain barrier models: current and perspective technologies

P Naik, L Cucullo - Journal of pharmaceutical sciences, 2012 - Elsevier
Even in the 21st century, studies aimed at characterizing the pathological paradigms
associated with the development and progression of central nervous system diseases are …

Generation of a set of simple, interpretable ADMET rules of thumb

MP Gleeson - Journal of medicinal chemistry, 2008 - ACS Publications
A set of simple, consistent structure–property guides have been determined from an analysis
of a number of key ADMET assays run within GSK: solubility, permeability, bioavailability …

In silico pharmacology for drug discovery: applications to targets and beyond

S Ekins, J Mestres, B Testa - British journal of pharmacology, 2007 - Wiley Online Library
Computational (in silico) methods have been developed and widely applied to
pharmacology hypothesis development and testing. These in silico methods include …

Using the Golden Triangle to optimize clearance and oral absorption

TW Johnson, KR Dress, M Edwards - Bioorganic & medicinal chemistry …, 2009 - Elsevier
The Golden Triangle is a visualization tool developed from in vitro permeability, in vitro
clearance and computational data designed to aid medicinal chemists in achieving …

Role of the intestinal bile acid transporters in bile acid and drug disposition

PA Dawson - Drug transporters, 2011 - Springer
Membrane transporters expressed by the hepatocyte and enterocyte play critical roles in
maintaining the enterohepatic circulation of bile acids, an effective recycling and …

Early prediction of drug metabolism and toxicity: systems biology approach and modeling

A Bugrim, T Nikolskaya, Y Nikolsky - Drug discovery today, 2004 - Elsevier
Many of the drug candidates that fail in clinical trials are withdrawn because of unforeseen
effects of human metabolism, such as toxicity and unfavorable pharmacokinetic profiles …

[图书][B] Reviews in Computational Chemistry 6

KB Lipkowitz, DB Boyd - 1995 - Wiley Online Library
Earning tenure at an academic institution and running a steeplechase race successfully
have a lot in common. Both require extensive training before the event begins, both involve …

Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity

B Honarparvar, T Govender, GEM Maguire… - Chemical …, 2014 - ACS Publications
Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …

Strategies to improve oral drug bioavailability

I Gomez-Orellana - Expert opinion on drug delivery, 2005 - Taylor & Francis
Efforts to improve oral drug bioavailability have grown in parallel with the pharmaceutical
industry. As the number and chemical diversity of drugs has increased, new strategies have …