PK/DB: database for pharmacokinetic properties and predictive in silico ADME models |
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Authors: | Moda Tiago L Torres Leonardo G Carrara Alexandre E Andricopulo Adriano D |
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Affiliation: | Laboratory of Computational and Medicinal Chemistry, Center for Structural Molecular Biotechnology, Institute of Physics of S?o Carlos, University of S?o Paulo, S?o Carlos-SP 13566-970, Brazil. |
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Abstract: | 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 |
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