LION enters cheminformatics market

Related tags Medicinal chemistry Chemistry Lion

Germany's LION bioscience has made a foray into the market for
cheminformatics software with a new package designed to help
pharmaceutical companies identify, select and priortise compounds,
based on data emerging from the medicinal chemistry function.

Meanwhile, the company has immediately added to its cheminformatics offering by licensing additional software modules from BioByte and ChemNavigator.

LeadNavigator is described as a 'chemically intelligent' analytics product that can allow researchers to analyse large sets of chemical and numerical data through a single interface.

And this should make decisions over whether to select one compound over another to go forward in development faster and more accurate, according to the company.

LeadNavigator is a component of LION Lead Engine, LION's cheminformatics product suite, and the new component has been developed by LION as part of a collaboration with Germany pharmaceutical company Bayer.

Bayer's PIx (Pharmacophore Informatics) project got underway in 2000 to improve the ability to identify the most promising drug candidates, by pulling together and visualising data from several diverse sources.

"While regular chemical spreadsheets can partly solve this problem, the available solutions have not been well adapted for medicinal chemistry [and] commercially available software has had limited chemical intelligence, forcing scientists to go back and forth between their data and their analysis tools, wasting valuable time,"​ according to Hanno Wild, head of medicinal chemistry at Bayer HealthCare.

Bayer's scientists have been using the technology for some time, but LION has now decided to develop it into a commercial product and offer it to other customers.

Joseph Donahue, LION's chief business officer, explained that during the compound optimisation stage of the drug discovery cycle, researchers are interested in not only figuring out the key structural features responsible for activity and selectivity, but also what structural changes need to be made to improve these characteristics.

"In order to address these questions, a variety of search and analysis methodologies, along with visualization tools for structural and numerical data, are routinely deployed throughout an organization. As with biological data, chemical information is located in many different databases, with different interfaces, making it very frustrating to effectively use and make decisions from all of the available data.

LeadNavigator is desgined to overcome this, providing spreadsheet functionality and data visualisation with standard statistical calculations and analyses methods specific to chemical compound selection, he added.

Meanwhile, LION's agreement with BioByte and ChemNavigator are also intended to enhance its Lead Engine product.

BioByte is a specialist in modelling QSAR (Quantitative Structure Activity Relationship) and will provide its cLogP calculation software for incorporation into LeadNavigator. This software provides accurate hydrophobic estimations and calculations based on established chemical interactions and does not rely solely on statistics like other packages. This makes it more accurate, according to LION.

ChemNavigator is providing LION with custom software modules which are integrated into LeadNavigator. In addition, LION has entered into an exclusive global reseller agreement to resell ChemNavigator's database subscriptions, products, and services.

The company's top software product is 3DPL - designed to allow more efficient and cost effective drug discovery by providing the ability to screen tens of millions of potential drugs in silico​ in order to rapidly identify compounds with a high likelihood of showing favourable activity.

Related topics Clinical Development

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