Web-based access to structure-based prediction and databases for spectroscopy and physical properties

Val Kulkov, Antony Williams

Abstract

The Interactive Laboratory, ACD/I-Lab, offers a universal Web-based gateway to various chemical information resources, property prediction programs and chemical databases. ACD/I-Lab utilizes Java-based structure drawing and spectral display applets to provide structure submissions for prediction purposes and display of predicted spectra. Currently, the following database searches and property predictions available at I-Lab include HNMR spectrum prediction and searching of 82,000 assigned chemical structures, C13 NMR spectrum prediction and searching of 67,000 assigned chemical structures, pKa prediction and pKa database search (over 9000 structures) , LogP prediction and LogP database search (over 3500 structures). Other structure based databases are also available and will be discussed.

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