PMID: 11899111Mar 20, 2002Paper

"Holistic" in silico methods to estimate the systemic and CNS bioavailabilities of potential chemotherapeutic agents

Current Topics in Medicinal Chemistry
B L Podlogar, I Muegge

Abstract

A fundamental fact in the drug development process is that physical quantity of chemical substance is needed for experimental determinations. Information that could guide the course of a drug discovery program, in particular the penultimate ADME parameters % oral bioavailability (%F) and CNS permeability (BBB) are not explicitly determined until after large capital, human and time resources have been invested in a particular chemical series to produce the substance. To assure better go/no-go decisions and to protect the risks of a process that necessitates a considerable "front-loading" of resources, project teams are turning to computational methods to estimate these parameters. Herein we provide a detailed review of "holistic" in silico methods toward the estimation of %F and BBB. An unbiased description of the scope and limitations of their installation and application will be given in the context of an on going pharmaceutical project.

Citations

Feb 21, 2006·NeuroRx : the Journal of the American Society for Experimental NeuroTherapeutics·Mohammad S AlavijehAlan M Palmer
Nov 13, 2015·Expert Opinion on Drug Discovery·Ingo Muegge, Prasenjit Mukherjee
Jun 28, 2003·Natural Product Reports·Kenneth W Bentley
Mar 7, 2009·Chemical Reviews·Stefan Balaz
Jan 28, 2003·Journal of Chemical Information and Computer Sciences·Ola EngkvistUlrich Rester
Dec 16, 2011·Journal of Medicinal Chemistry·Pradeep CherukuCarole A Bewley

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