Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 22, Issue 8, Pages 2889-2893Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2012.02.061
Keywords
ADME; Consensus prediction; Hologram QSAR; Human intestinal absorption; Virtual screening
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Funding
- FAPESP (The State of Sao Paulo Research Foundation)
- CNPq (The National Council for Scientific and Technological Development)
- CAPES (The Brazilian Coordination for the Improvement of Higher Education Personnel), Brazil
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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.
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