Getting predictive with bioisosteres

Optibrium and Digital Chemistry announce technology collaboration to guide successful drug discovery

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CAMBRIDGE & SHEFFIELD, U.K.—Early December saw Optibriumand Digital Chemistry, providers of software and database solutions for drugdiscovery, agree to collaborate on the integration of Digital Chemistry'sBIOSTER database of precedented bioisostere replacements with Optibrium'sStarDrop software suite. The combination is expected to allow drug discoveryteams to "quickly identify novel, high-quality compounds based on the BIOSTERmolecular transformations and prioritize these within StarDrop's intuitiveenvironment that guides the design and selection of compounds with an optimalbalance of properties," according to the companies.
Noting that StarDrop customers already use the software in auser-friendly and intuitive way, Optibrium CEO Matthew Segall goes on toexplain that part of that software platform is a module called Nova, "and ittakes things to the next step—from taking a lot of potential compounds andhelping to quickly finding the best of them to actually generating new ideas,"he tells ddn. "We launched that almosttwo years ago, and it's been very successful. What it does is take a compoundand generate new, related structures and then prioritizes them against yourproject's objectives."
As part of the collaboration with Optibrium, the BIOSTERdatabase will be converted into transformations that can be applied inStarDrop's Nova module, which automatically generates new, chemically relevantcompound structures to stimulate the search for high-quality chemistry relatedto initial hit or lead compounds.
"What became clear to us is that Digital Chemistry's BIOSTERdatabase was a unique repository of what chemists have done in the past in termsof successful chemistry replacements," Segall continues. "When you take acompound and look at well over 20,000 replacements that have been made inpractice, you can find out which apply to your situation and decide which aremost interesting to pursue within StarDrop's functionality. Putting ourplatform together with Digital Chemistry's database makes it possible to dogreat chemistry and improve overall characteristics of a compound."
The combination is also very effective for lead hopping, hepoints out.
"If you have problems or challenges with a compound, you canmove to a new chemical space to see if you can maintain the biological activityyou want while overcoming the hurdles of your previous line of exploration, orfollow up with a backup series that might be as good as—or better than—yourlead series," Segall says. "This is also useful for patent protection andpatent busting, which are sort of flip sides of the same coin. You can explorealternative chemistry to see what may lie outside of the scope of your ownpatents so that you can see where competitors might find inroads to cut intoyour potential market share as well as see if there are areas that you couldfile new patents and secure addition intellectual property protection."
BIOSTER is no newcomer to the scene; the database has beenaround for some two decades. But as Julian Hayward, managing director ofDigital Chemistry, notes, this collaboration provides a very convenient way ofgetting salient information from that database into the hands of chemists topredict novel compounds.
"This is the first time, to the best of our knowledge, thatthe data from BIOSTER has been provided in a predictive environment, and thatis a huge leap," Hayward notes. "BIOSTER is a database that's been manuallycurated for more than 20 years, and it's exciting to realize a long-heldambition to allow the data to be used in a predictive way, dramaticallyimproving the usefulness of the data and fulfilling a significant requirementfor a large number of users. It's also worthwhile noting that this is aconstantly evolving product, kept current with annual updates compiled by thedatabase creator and leading expert in the field, Dr. István Ujváry."
The two companies were actually introduced by a third partyfamiliar with both organizations, who wanted Digital Chemistry to do a projectusing StarDrop, Segall explains, and he recalls that after originally focusingon doing the specific project, the two companies quickly learned that there wasa lot of potential to work together beyond that.
"Digital Chemistry has developed excellent databases andmethods for cheminformatics, and we specialize in putting cheminformatics onthe desktop of drug discovery scientists in an intuitive way. It occurred to usthat there was a lot of synergy if we were to collaborate more completely,"Segall says. The idea of collaborating on a product that combined theirrespective offerings became an official topic of discussion about a year ago,and the companies spent the early part of 2012 doing market research. "Wetalked to customers on an individual basis and made sure there was resonance inthe greater market," Segall notes. "We got great feedback."
"Since its conception two decades ago, BIOSTER has strivedto analyze and catalogue historically documented fragment replacementstrategies to assist medicinal and pesticide chemists in their quest for newbioactive molecules," said Ujváry, managing director of iKem BT in Budapest, Hungary, and the developer of BIOSTER,in the news release about the collaboration. "The sophisticated Nova module ofOptibrium's StarDrop software suite offers an exciting new tool for navigationthrough the chemical space of sets of bioisosteric and other transformations ofthis unique database. I am certain that the collaboration between Optibrium andDigital Chemistry will result in a versatile and popular new product."

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