Two predictive tools have been proposed by Austin et al. (Drug Metab Dispos 30:1497-1503, 2002) and Hallifax and Houston (Drug Metab Dispos 34:724-726, 2006) to estimate the fraction unbound in the incubation (fu(inc)). The current study was undertaken to elucidate the relative utility of these prediction tools over a range of drug lipophilicity and microsomal protein concentration. The fu(inc)...

Physico-chemical profiling is a fundamental tool at the early stage of drug discovery in screening drug-like candidates. Complex physico-chemical profiling, including molecular properties such as solubility, ionization, lipophilicity and permeability, has been found to be of predictive power in ADME (absorption, distribution, metabolism, elimination). In the present thesis work, the physico-che...

The collection of chemical structure information and associated experimental data for quantitative structure-activity/property relationship (QSAR/QSPR) modeling is facilitated by an increasing number of public databases containing large amounts of useful data. However, the performance of QSAR models highly depends on the quality of the data and modeling methodology used. This study aims to deve...

Two independent methods have been developed and compared to determine the lipophilicity of a representative series of naturally occurring bile acids (BA) in relation to their structure. The BA included cholic acid (CA), chenodeoxycholic acid (CDCA), ursodeoxycholic acid (UDCA), deoxycholic acid (DCA), hyodeoxycholic acid (HDCA), ursocholic acid (UCA), hyocholic acid (HCA), as well as their glyc...

it is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. quantitative structure – activity relationship (qsar) studies and quantitative structure –property relationship (qspr) studies are active areas of chemical research that focus on the nature ofthis dependency. topological indices are the numerical value associated with chemical constitution...

A generally applicable computer algorithm for the calculation of the seven molecular descriptors heat of combustion, logPoctanol/water, logS (water solubility), molar refractivity, molecular polarizability, aqueous toxicity (protozoan growth inhibition) and logBB (log (cblood/cbrain)) is presented. The method, an extendable form of the group-additivity method, is based on the complete break-dow...

It is shown that every prime p has a proof of its primality of length 0(logp) multiplications modulo p.

This article provides a regularity criterion for the surface quasigeostrophic equation with supercritical dissipation. This criterion is in terms of the norm of the solution in a Orlicz-Morrey space. The result shows that, if a weak solutions θ satisfies Z T 0 ‖∇θ(·, s)‖ α α−r M L2 logP L 1 + ln(e+ ‖∇⊥θ(·, s)‖L2/r ) ds <∞, for some 0 < r < α and 0 < α < 1, then θ is regular at t = T . In view o...

1 Abstract—Data movement across a memory hierarchy can severely impact application execution time. For example, on the fast interconnect of the Origin 2000 three-and four-fold increases in communication cost for small message transmissions (~1K) stored non-contiguously are not uncommon. Simple, accurate predictions of communication time in hierarchical memories will identify bottlenecks in comm...

PURPOSE Health systems around the world are struggling to meet the needs of aging populations and increasing numbers of clients with complex health conditions. Faced with multiple health system challenges, governments are advocating for team-based approaches to health care. Key descriptors used to describe health care teams include "interprofessional," "multiprofessional," "interdisciplinary," ...