Cheminformatics in the Cloud

January 10, 2012 | Accelrys announced its next-generation informatics suite at its European user group meeting in Athens last year. The suite consists of some updated existing products and some new components, explains Accelrys’ senior director for life science marketing, Rob Brown. Those features include a chemical registration system, a chemical data cartridge, and a cloud-based product called HEOS, in partnership with SCYNEXIS, for externalizing research.  

“We’re building on the joint heritage of Accelrys, MDL and Symyx—more than 25 years,” says Brown. “This is the first time there’s been a coherent suite to cover all capabilities that scientists need to cover daily workflows,” established through a combination of in-house development with acquisitions and partnerships.  

“Data gathering steps can be very time-consuming,” says Brown. “Scientists should be spending time doing innovation.” During a recent case study, Brown says a big pharma partner plotted the time taken by its scientific teams during various phases of drug development. “What alarmed the pharma was that a particular compound was made very early, but a lot of results were locked up in labs doing various tests. The informatics systems not sufficient to get results back to the team,” says Brown.  

Meanwhile, many other compounds have been screened and tested, which could amount to wasted effort. “Now they have to go back and change direction. Tests can be done quickly, but the informatics systems can’t deliver information.”  

Something New  

The Accelrys Cheminformatics Suite is designed to gather data more efficiently, leading to better informed decisions early on while designing compounds, says Brown.  

Complementing existing commodities such as Isentris are new features such as a chemical registration system—the first new cheminformatics product developed since the merger between Accelrys and Symyx. “It lets the medicinal chemists register their molecules into the corporate database. It’s a modern, Web-based product that should be very seamless for the chemists to use,” notes Brown.  

Accelrys has also upgraded the companion biological registration system. “By having both registration systems on the same architecture, as we go forward, we can think how to handle those situations when you’re registering an entity with attributes of both a biological and a small molecule,” Brown says.  

Additional updates have been made to the Accelrys chemical cartridge, which allows users to store data in an Oracle database. “Now we can handle patent structures and chemically modified biologics,” says Brown.  

A key question is how to represent a chemical entity in software so it’s a faithful reproduction of the structure. “Many companies offer cartridges to handle regular small molecules… We now have single representation not just for small molecules but reactions, patent structures, and chemically-modified biologics. So it’s a much broader representation.” And Brown points out, there are tens of thousands of users already.  

Holy HEOS  

Perhaps the most exciting element of the new suite is the integration of HEOS, a cloud-based platform developed by SCYNEXIS , a drug discovery and development company based in North Carolina.  

As the pharma ecosystem evolves, partner networks sometimes include many discovery partners, academic groups for safety, and CROs. “Partners come and go quickly,” says Brown. “I might use six partners, but only 2-3 are active at any given time. We might need to spin a partner up or down very quickly. IT in pharma is not designed to that very quickly.”  

The cloud offers an attractive solution in principle, and Brown notes that attitudes to the cloud are changing: “Fears of data security are diminishing. It also fits the operating expense model. The budget comes from business, not IT.”  

Accelrys has signed a partnership with SCYNEXIS for its HEOS software, which is hosted in a data center managed by the CRO. “They wanted to add value for large pharma,” says Brown. “They built this system to handle all types of data.” The closest competition, as he sees it, is from Collaborative Drug Discovery.    

Users will subscribe to a software-as-a-service model. “We spin up a big sandbox for the operation and partition areas for each of the CROs,” says Brown. “The commissioning company decides who gets to see what. Importantly, it’s all a real-time upload, making data available to the people who need to see it.”  

Brown says the value of HEOS has already been demonstrated in the neglected disease community on multi-continent projects. The CRO has passed audits for large pharma, including an ethical hacking audit. (Security features of HEOS include a state-of-the-art data center with physical security features and 48 hours of power autonomy; off-site encrypted data backup and geographically separated disaster recovery; a host of web/software security measures, firewalls, and restrictions on incoming IP.)  

Accelrys will license seats for HEOS and/or the registration. “Some start-ups might say HEOS is their internal system, and just license seats to that,” says Brown. As for the new suite, users can pick and choose their desired elements. “In most companies, pieces of the [Accelrys] suite will already exist,” says Brown. “We can’t always replace everything—we have to offer say our chemical registration, but the user continues to use someone else’s assay data management tool, for example.” • 

This article also appeared in the January 2012 issue of Bio-IT World magazine.