European Journal of Medicinal Chemistry 2010-03-01

Neural computational prediction of oral drug absorption based on CODES 2D descriptors.

A Guerra, N E Campillo, J A Páez

Index: Eur. J. Med. Chem. 45 , 930-40, (2010)

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Abstract

A neural model based on a numerical molecular representation using CODES program to predict oral absorption of any structure is described. This model predicts both high and low-absorbed compounds with a global accuracy level of 74%. CODES/ANN methodology shows promising utilities not only as a conventional in silico tool in high-throughput screening or improvement of absorption capabilities procedures but also the improvement of in vitro-in vivo correlation could be addressed.Copyright (c) 2009 Elsevier Masson SAS. All rights reserved.