ACD/I-Lab: Browser-based prediction of physicochemical properties, nmr spectra, and chemical shifts :: ACD/
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Reduce the need for labor intensive experimental testing and literature searches, by using the online ACD/I-Lab prediction engine to predict physicochemical properties, NMR spectra and chemical shifts, and ADME toxicities. The browser-based1 I-Lab software also assesses prediction reliability and includes searchable content databases.

I-Lab predictions are made using the same advanced algorithms that power our full desktop software suites, giving you the same highly accurate predictions without the need for individual software installations. A site license allows unlimited predictions for all of your organization's users, while the I-Lab for Intranets API can be implemented on servers behind your own firewalls.

How It Works

Predictions are generated from structures, input in a variety of forms. Draw a structure in the I-Lab interface, paste a structure from ACD/ChemSketch, upload a SMILES string, or look up a compound in the built-in dictionary.

Select a module to predict the property or spectra of interest, or generate a systematic name or structure for the molecule. Generate a report by saving the results to a PDF.

Prediction Modules

1 See minimum browser system requirements.