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A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors.

Abstract：

:An artificial neural network based approach using Atomic5 fragmental descriptors has been developed to predict the octanol-water partition coefficient (logP). We used a pre-selected set of organic molecules from PHYSPROP database as training and test sets for a feedforward neural network. Results demonstrate the superiority of our non-linear model over the traditional linear method.

journal_name

Bioorg Med Chem Lett

journal_title

Bioorganic & medicinal chemistry letters

authors

Molnár L,Keseru GM,Papp A,Gulyás Z,Darvas F

doi

10.1016/j.bmcl.2003.12.024

subject

Has Abstract

pub_date

2004-02-23 00:00:00

pages

851-3

issue

4

eissn

0960-894X

issn

1464-3405

pii

S0960894X03013076

journal_volume

14

pub_type

杂志文章

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