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Wiley Buys SimBioSys to Add Software Complement to Chemistry Portfolio

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NEW YORK (GenomeWeb) – Publishing company Wiley said last week that it has acquired SimBioSys, a cheminformatics solutions developer, for an undisclosed sum.

Incorporated in 2006 as a spinout of the University of Leeds' Institute for Computer Applications in Molecular Sciences, SimBioSys describes itself as a biotechnology and chemistry software company focused on developing tools for structure-based, rational drug design. The firm's headquarters are in Toronto and it has distribution partners in Europe, Japan, China, and India.

Michael Davies, Wiley's vice president and managing director for research innovations, told BioInform this week that his firm decided to purchase the Canadian company because it saw an opportunity to provide an additional level of support for customers of its chemistry portfolio, which includes publications such as Applied Chemistry.

Wiley was especially interested in owning SimBioSys' Automating Retrosynthetic Chemistry (ARchem) software, a tool for designing and planning chemical reaction routes in silico. "It's a nice fit alongside all the other things that we do in chemistry," Davies said, and it extends Wiley's coverage to include additional aspects of the chemistry research market of which publishing is just one part.

SimBioSys' ARChem is a web-based application used primarily by pharmaceutical companies to design viable synthetic routes for their target molecules based on information from chemical reaction repositories and databases of starting materials.

The system automatically extracts chemical reaction rules from databases such as ChemInform, Elsevier's Reaxys, and Thomson Reuters' Cortellis; integrates with and extracts information from existing laboratory electronic notebooks; its search results provide multiple full synthetic schemes including information on costs and yields, and routes are sorted and ranked by merit.

ARChem is currently sold under an annual licensing model — the exact price varies — but that model could change under its new owners. Davies said that Wiley is currently working out the details on that front. For now, however, customers can expect to continue to access and use the product as they normally have.

Wiley is also mulling plans for the rest of the products in SimBioSys' portfolio. The list includes the Electronic High-throughput Screening software, which provides tools for protein-ligand docking. This particular solution includes the Ligand Activity in Surface Similarity Order tool, which provides capabilities for screening large sets of structurally diverse active molecules, and a scoring function that uses temperature factor information provided in PDB files to provide more complete pictures of interactions.

Other products include a three-dimensional visualization tool — free for SimBioSys clients — that helps computational chemists explore interactions between ligands and receptors; the Computer Assisted Estimation of Synthetic Accessibility software, which helps researchers rank molecules based on ease of synthesis; and the Chemical Literature Data Extraction software, which, as the name implies, recognizes and extracts structures, reactions, and text from scanned images of chemistry literature.

Finally, the company also markets the Sprout system which offers tools for designing ligands. This particular solution is composed of two products; Sprout Classic, a tool for designing de novo, and Sprout-HitOpt, which is designed to help with hit optimization. Underlying all of the firm's products, including ARChem, is internally developed modeling infrastructure called the Molecular Design Software Toolkit.

When it comes to the other applications SimBioSys has to offer, Wiley hasn't made a final decision on whether to keep or retire any or all of them but it expects to do so in the coming months, Davies said. For now, his firm is focused primarily on developing and marketing the ARChem software, and to that end it has retained all four SimBioSys employees.

"This is a product we do want to invest in and we want to improve the experience for customers both in terms of its performance and functionality," Davies told BioInform. "We think with the investments we plan over the next few months, we can sort of make improvements in both of those [and] we'll be doing that with the team that created it in the first place."

Other recent software acquisitions by publishing firms include one made by Elsevier, which purchased Aureus Sciences last year in order to add solutions for medicinal chemistry to its drug discovery and development software portfolio. In 2011, Elsevier also purchased Ariadne Genomics' assets to, at least in part, complement its existing chemistry workflow solutions.

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