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OS: Linux, Windows

DMax Chemistry Assistant has the unique ability to start from individual functional groups and rings and construct hypotheses that combine these building blocks with relational expressions, such as "A is linked to B via a conjugated system". Thus, a priori descriptors or fingerprints are not required. Still, your existing properties can be imported.

The hypotheses are automatically validated on a separate test set, and can be collectively applied to unseen compounds for virtual screening.

Whether you are into QSAR, high throughput screening, virtual screening, or lead optimization, DMax Chemistry Assistant is an invaluable tool for understanding your data.

Link: http://www.pharmadm.com/DMaxChemistryAssistant.asp