ADME prediction is an extremely challenging area as many of the properties we try to predict
are a result of multiple physiological processes. In this review we consider how in-silico …

Nano drug delivery systems (NDDS) offer promising solution for the translation of future
nanomedicines. As bioavailability and therapeutic outcomes can be improved by altering the …

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 …

The aims were (1) to evaluate the molecular weight (MW) dependence of biliary excretion
and (2) to develop quantitative structure–pharmacokinetic relationships (QSPKR) to predict …

A computational approach is described that can predict the VDss of new compounds in
humans, with an accuracy of within 2-fold of the actual value. A dataset of VD values for 384 …

The effects of low-molecular-weight (< 1000 g/mol) chemicals on biosystems ranging from
membranes to organisms are of interest in medicinal chemistry, chemical biology …

Quantitative structure–activity relationships have long been considered a vital component of
drug discovery and development, providing insight into the role of molecular properties in …

Galantamine (GAL) and curcumin (CU) are alkaloids used to improve symptomatically
neurodegenerative conditions like Alzheimer's disease (AD). GAL acts mainly as an inhibitor …

We present herein a QSAR tool enabling an entirely in silico prediction of human and rat
steady-state volume of distribution (V ss), to be made prior to chemical synthesis, preceding …

An estimate of volume of distribution (Vd) is of paramount importance both in drug choice as
well as maintenance and loading dose calculations in therapeutics. It can also be used in …