Reduce the need for labor intensive experimental testing and literature searches, using ACD/I-Lab—an online prediction engine that provides prediction of physicochemical and ADME properties, toxicity endpoints, NMR spectra, and chemical shifts. Browser-based I-Lab also assesses prediction reliability and includes searchable content databases.
I-Lab delivers the advanced algorithms developed for our desktop software without the need for individual software installations. A site license allows unlimited predictions for all of your organization's users, while I-Lab for Intranets API can be implemented on servers behind your own firewalls.
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.
Credits must be purchased to access I-Lab, or you can purchase a yearly subscription. 10 credits provide one prediction of a property, spectrum, or chemical nomenclature result. Bundles of credits may be purchased for convenience.
Predict a number of properties including physicochemical, ADME, toxicity characteristics. View predicted spectra and chemical shifts for structures containing a number of nuclear isotopes including 1H, 13C, 15N, 19F, 31P. Generate systematic nomenclature, including IUPAC and Index names, for a given structural compound, or provide a chemical name to generate a chemical structure.
1 Most predictions have a cost of 10 credits per structure-based prediction, while others are free.
2 The Advanced Naming prediction module generates systematic names and chemical structures according to guidelines specified by the International Union of Pure and Applied Chemistry (IUPAC), with customized preferences, for compounds containing up to 255 atoms (excluding H).
I-Lab is accessible through web-based browsers and is available 24/7.
Register for an account and purchase credits.
Draw a structure in the drawing applet, paste a structure from ACD/ChemSketch, upload a SMILES structure, or simply look up a structure 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 results to a PDF.
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