CAMBRIDGE, U.K.—Two companies whose technologies are widely used in drug discovery have announced a collaboration that could make it easier for scientists to quickly identify novel, active compounds based on matched molecular series analysis. Software developer Optibrium has announced that the latest version of its StarDrop software suite will feature an integration with NextMove Software’s Matsy algorithm, which generates and searches databases of matched molecular series to identify chemical substitutions that are most likely to improve target activity. “Both Optibrium and NextMove realized that Matsy and StarDrop were highly complementary and that a collaboration could bring additional benefits to our users,” Roger Sayle, NextMove CEO and founder, tells DDNews.
StarDrop is a software platform used in the drug discovery process that was first launched in 2005, when it was a product of Inpharmatica. The core research group behind the technology has worked together since 2001 and founded Optibrium as a management buyout in 2009 to focus on its development. The primary function of the software is to facilitate multiparameter optimization, which involves guiding the identification of effective leads and assisting their transformation into candidate drugs with a high probability of success. The software features a highly visual and interactive interface designed to make it easy for all members of a project team to make decisions regarding compound selection and design.
NextMove’s Matsy algorithm grew out of a collaboration last year with computational chemists at AstraZeneca that was designed to help researchers make more informed decisions during the lead optimization process. The goal of the project was to create a tool that would help medicinal chemists to identify which compounds to prioritize after they develop molecules and measure their biological activities. “Typically this decision is based on the medicinal chemist’s experience with related projects or based on their chemical intuition,” Sayle tells DDNews. “In contrast, Matsy makes suggestions using a knowledge base of experimental data.”
The data used by Matsy’s algorithm can include either a company’s own in-house database or a database such as ChEMBL that contains experimental data on molecules with drug-like properties extracted from published literature. “The advantage of this approach is that all predictions are backed by experimental results which can be viewed and assessed by the medicinal chemist when considering the predictions,” says Sayle.
NextMove Software and Optibrium predict that integrating the Matsy technology with StarDrop will provide researchers more powerful capabilities as they search for the most promising chemical substitutions. Unlike the conventional approach of relying on matched molecular pair analysis, the Matsy algorithm uses data from longer series of matched compounds, rather than just pairs, to make more relevant predictions for a particular chemical series of interest.
Matsy will be integrated into StarDrop through the software platform’s Nova module, which automatically generates new compound structures to stimulate the search for optimization strategies related to initial hit or lead compounds. The options that result from this process can then be analyzed using StarDrop’s capabilities for multiparameter optimization and predictive modeling so that high-quality compounds with the best chance of success are identified.
Sayle tells DDNews that the integration of Matsy and Stardrop, which the companies began working on late last year, is progressing quickly. He expects a initial version of the technology to be available for demonstration at the American Chemical Society Spring National Meeting in March, followed by a release for users of StarDrop this year. The Matsy technology will initially be integrated into an updated version of StarDrop’s optional Nova module, providing all current users of the Nova module with access to the extended capabilities. Sayle says the partnership between his company and Optibrium could lead to further collaboration. “This is our first collaboration, and based on its success, we hope to identify further areas in which we can work together going forward,” Sayle says.
NextMove, which was founded in 2010, offers a range of other chemoinformatics solutions for pharmaceutical and chemicals industries besides Matsy. The firm’s product portfolio includes LeadMine, a program used for extracting chemical names and terms from text such as patents; HazELNut, a suite of tools used to extract, normalize and analyze information in electronic lab notebooks; and Sugar & Splice, a technology used for perceiving, naming and depicting biopolymer structures.
“We are delighted to announce our collaboration with NextMove Software, which has a proven track record of developing innovative informatics solutions for pharma companies worldwide,” said Matthew Segall, Optibrium’s CEO. “We remain committed to working with NextMove and our other partners to provide access to the leading compound optimization technologies through StarDrop’s unique environment that guides efficient discovery of novel, high-quality drugs.”