Working the crowd

Open-access communities launch to support drug discovery efforts

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KIEV, Ukraine & SANKT AUGUSTIN, Germany—Crowdsourcing is far from a new tactic, being as it is a cheaper and sometimes faster option of advancing new ideas, especially for individuals or smaller organizations. But now this approach is being harnessed by a handful of larger pharmaceutical firms as well, in separate efforts aimed at spurring the identification of promising new molecules and finding therapeutics for a neglected disease.
Chemical research organization Enamine Ltd., which boasts the world's largest collections of building blocks and screening compound libraries, and BioSolveIT GmbH have launched the REAL Space Navigator, a jointly developed software tool that leverages Enamine's REAL (readily accessible) virtual compound concept. This new tool offers easy search-and-find access to more than 640 million pharmaceutical-oriented molecules, making it the largest chemical space of commercially accessible compounds to date.
Enamine is able to assemble new compounds through single-step combinations of the 150,000 building blocks it has available. By using the most characterized ones and confirming their utility in parallel synthesis via 106 reaction protocols the company has developed, Enamine says it can ensure a minimum synthesis rate of 80 percent and a delivery time of just three to four weeks. To complement that, BioSolveIT's software offerings enable users to easily and effectively search a massive chemical library that would be daunting with standard search tools. REAL Space Navigator can be used on standard computers without even the need for connecting to the internet.
Michael Bossert, head of strategic alliances at Enamine, commented: “The drug discovery industry has an enormous interest in new chemical compounds. Our REAL concept provides an efficient solution for virtual screening initiatives and analog searches to our clients, who appreciate going beyond the availability bias. BioSolveIT’s fantastic team and its exceptional software platforms have already expanded the borders of Enamine’s REAL database. We will continue to evolve this and hope to put billions of our future tangible molecules at researchers’ fingertips.”
Neither BioSolveIT nor Enamine plan to let this new community resource rest on its laurels, either—they intend to continue collaborating, with a goal of expanding the database to more than one billion compounds by the end of the second quarter of 2018.
Around the same time, another partnership—this one consisting of the University of Sydney, Erasmus MC and the Drugs for Neglected Diseases initiative (DNDi)—announced the launch of the Mycetoma Open Source (MycetOS) project. This initiative will apply an open pharma approach to the discovery of compounds that could result in new treatments for patients with fungal mycetoma (eumycetoma), a tropical infectious disease that attacks skin, deep muscle and bone, resulting in deformities that frequently lead to amputation and permanent disability. There are existing treatment options, but they are often toxic, ineffective and expensive.
The point of MycetOS is to advance drug discovery efforts by offering a fully transparent online presence and soliciting community-driven, in-kind scientific contributions. All ideas and results will be shared real-time in an open-access database, with Twitter and a subreddit in use for community discussion. The first step will consist of making a manuscript, “Analogues of fenarimols as novel drug candidates for mycetoma,” available for the global scientific community to review. The manuscript was submitted with its full dataset to bioRxiv, an open-access biology preprint server, for community review and comments, and details the results of efforts to screen 800 diverse, drug-like molecules for active compounds against the causative pathogen of eumycetoma. MycetOS participants from the University of Sydney, Erasmus MC and DNDi co-authored the manuscript, as did partners at the Medicines for Malaria Venture, which also provided the molecules for screening from their Stasis and open-access Pathogen Boxes.
“We invite anyone interested to review not only the manuscript but also the dataset, and to join this Open Pharma drug discovery project for mycetoma,” commented Dr. Mat Todd, associate professor at the University of Sydney. “Forward movement of the work looks to the participation of interested researchers and others. This is already happening successfully with a previous Open Pharma project, Open Source Malaria (@O_S_M).”
“While MycetOS was developed by participants from the University of Sydney, Erasmus MC and DNDi, it is not ‘owned’ by any of us,” said Wendy van de Sande, associate professor at Erasmus MC. “This early work merely starts a process of discovering potential new chemical entities for eumycetoma, and we invite anyone interested to identify how they might contribute and participate as an equal partner in this search for a new treatment for this most neglected of tropical diseases.”

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