Consensus hologram QSAR modeling for the prediction of human intestinal absorption
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
|---|---|
| Data(s) |
04/11/2013
04/11/2013
2012
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| Resumo |
Consistent in silico models for ADME properties are useful tools in early drug discovery. Here, we report the hologram QSAR modeling of human intestinal absorption using a dataset of 638 compounds with experimental data associated. The final validated models are consistent and robust for the consensus prediction of this important pharmacokinetic property and are suitable for virtual screening applications. (C) 2012 Elsevier Ltd. All rights reserved. FAPESP (The State of Sao Paulo Research Foundation) FAPESP (The State of Sao Paulo Research Foundation) CNPq (The National Council for Scientific and Technological Development) CNPq (The National Council for Scientific and Technological Development) CAPES (The Brazilian Coordination for the Improvement of Higher Education Personnel), Brazil CAPES (The Brazilian Coordination for the Improvement of Higher Education Personnel), Brazil |
| Identificador |
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, OXFORD, v. 22, n. 8, supl. 1, Part 3, pp. 2889-2893, APR 15, 2012 0960-894X http://www.producao.usp.br/handle/BDPI/37958 10.1016/j.bmcl.2012.02.061 |
| Idioma(s) |
eng |
| Publicador |
PERGAMON-ELSEVIER SCIENCE LTD OXFORD |
| Relação |
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS |
| Direitos |
closedAccess Copyright PERGAMON-ELSEVIER SCIENCE LTD |
| Palavras-Chave | #ADME #CONSENSUS PREDICTION #HOLOGRAM QSAR #HUMAN INTESTINAL ABSORPTION #VIRTUAL SCREENING #HUMAN ORAL BIOAVAILABILITY #IN-VITRO #INHIBITORS #ADMET #CHEMISTRY, MEDICINAL #CHEMISTRY, ORGANIC |
| Tipo |
article original article publishedVersion |
