eMolecules Announces Integration of ACD/Labs Log<i>P</i> Predictions for Chemical Structures

eMolecules, Inc., the provider of the world’s largest online chemistry database, and Advanced Chemistry Development, Inc. (ACD/Labs), today announced a collaboration that will allow predicted logP data to be displayed in eMolecules freely accessible online database of 5.6 million unique chemical structures.

By integrating ACD/Labs’ logP Batch into its state-of-the-art chemical structure search platform eMolecules extends the power and relevance of its high-performance search engine with the ability to preload predicted logP values for small molecule structures. The addition of logP— a measure of a molecule’s lipophilicity—enables more efficient selection and procurement of chemical structures from the eMolecules data set of more than 3.5 million commercially available chemicals. Application of this property spans many industries and areas of research from drug discovery, agrochemicals research, and flavors and fragrances, to monitoring pollutants and their progress through our environment. As such, this physicochemical property is of importance to a broad audience.

For each available structure, search users will be presented with a predicted value for logP in the basic search results, and additional Lipinski Rule-of-5 predicted properties in a ‘Details’ page, including the number of proton donors and acceptors, number of freely rotatable bonds and polar surface area.

“At eMolecules, our primary focus is on delivering tools and information that enable chemistry professionals and biotech researchers to do their jobs more efficiently. Free access to valuable chemistry information forms the essential starting point for this. The integration of the ACD/Labs LogP batch calculator demonstrates our commitment to provide our users with a modern chemical information platform that provides unsurpassed value and accessibility,” said Klaus Gubernator, Founder and CEO of eMolecules. “Future partnerships will enable eMolecules to present additional sources of high-value reference content in the coming months.”

“Through this partnership with eMolecules, we continue our tradition of advancing chemical research by making critical physicochemical properties freely available to scientists. By adding value to the eMolecules service in this fashion, users get more of the information they need, quickly and without resorting to the use of secondary tools”, said Greg Pearl, PhysChem Product Manger, ACD/Labs. “The ACD/LogP algorithm has been in existence since 1994 and has been continuously developed and refined. As a result, eMolecules users can be sure that the values it produces are accurate and reliable."