ORGLIST:SPINUS: Web service for estimation of 1H NMR chemical shifts

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From: J.Aires de Sousa (jas$##$fct.unl.pt)
Date: Wed Sep 17 2003 - 06:04:39 EDT

A new web service (SPINUS) is available for the prediction of 1H NMR
chemical shifts of organic compounds. The system relies on ensembles of
neural networks, trained with ca. 800 experimental shifts, and is made
freely available to illustrate how neural networks can be used for fast
structure-based estimation of NMR properties.

The interface requires a common Java-enabled web browser, and MDL's
Chime plugin for the visualization of results and 3D models.

Access to SPINUS is at:
        http://www.dq.fct.unl.pt/spinus
        http://www2.chemie.uni-erlangen.de/services/spinus

We would be happy to receive feedback from users!

The web service results from an on-going collaboration with the research
group of Prof. Johann Gasteiger (Erlangen, Germany). 

-- 
Dr. Joao Aires de Sousa
Departamento de Quimica, Faculdade de Ciencias e Tecnologia,
Universidade Nova de Lisboa, 2829-516 Caparica, Portugal
Tel: (+351) 21 2948300 x10986   Fax: (+351) 21 2948550
Email: jas$##$fct.unl.pt
www: http://www.dq.fct.unl.pt/staff/jas/

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