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Bioinformatics Advance Access originally published online on August 6, 2008
Bioinformatics 2008 24(19):2270-2271; doi:10.1093/bioinformatics/btn415
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© The Author 2008. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oxfordjournals.org

PK/DB: database for pharmacokinetic properties and predictive in silico ADME models

Tiago L. Moda , Leonardo G. Torres , Alexandre E. Carrara and Adriano D. Andricopulo *

Laboratory of Computational and Medicinal Chemistry, Center for Structural Molecular Biotechnology, Institute of Physics of São Carlos, University of São Paulo, São Carlos-SP, 13566-970, Brazil

*To whom correspondence should be addressed.


  Abstract

Summary: The study of pharmacokinetic properties (PK) is of great importance in drug discovery and development. In the present work, PK/DB (a new freely available database for PK) was designed with the aim of creating robust databases for pharmacokinetic studies and in silico absorption, distribution, metabolism and excretion (ADME) prediction. Comprehensive, web-based and easy to access, PK/DB manages 1203 compounds which represent 2973 pharmacokinetic measurements, including five models for in silico ADME prediction (human intestinal absorption, human oral bioavailability, plasma protein binding, blood–brain barrier and water solubility).

Availability: http://www.pkdb.ifsc.usp.br

Contact: aandrico{at}if.sc.usp.br

Associate Editor: Jonathan Wren

Received on May 6, 2008; revised on August 1, 2008; accepted on August 3, 2008

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