Optibrium

June 2011 - Volume 2, Issue 1 (Other newsletters: October 2011, September 2010)

Guiding you to Successful Drug Discovery Welcome to the first 2011 issue of the Optibrium eNewsletter. This has already been a very exciting year for us, with the release of version 5 of our StarDrop software for drug discovery including many great new features. Click here to watch the new StarDrop movie

Building on StarDrop's features that allow you to interactively select and design high quality compounds for your project, we've taken the next step, enabling StarDrop to suggest new ideas for your consideration. Of course, the biggest challenge with automatically generating new compound ideas is making sure that they are relevent and realistic - not only structurally, but also in terms of improving the overall balance of properties. We've taken a lot of time to make sure of this and, even better, it's entirely customisable so that you can tell it the kind of chemistry transformations that are most interesting for your projects.

All of this is provided seamlessly within StarDrop by a new plug-in module called Nova; but to explain what's going on behind the scenes we have also published a white paper. This includes a retrospective example where we demonstrate how Nova, combined with StarDrop's unqique probabilistic scoring and ADME models, can be applied to a published lead compound and generate the resulting drug molecule, Duloxetine.

While we've been focussing on these new developments, we haven't neglected to keep working on the development of new predictive models. We've just released a suite of models of seven key toxicity endpoints that are free for all StarDrop users by downloading them from Optibrium's on-line community.

Read about all of these new developments below and please remember we are always happy to help, so feel free to contact us at info@optibrium.com with any questions. For online demos, case studies and detailed information visit www.optibrium.com

I hope you enjoy this issue.

Matt Segall, Optibrium CEO.

Shining a light on...
Nova - Automatic Generation of New, Relevant Chemsitry Ideas
Nova is an exciting new plug-in module for StarDrop. A unique piece of software, Nova helps to stimulate your search for effective new compounds. Nova sparks your imagination, exponentially opening-up your search with a comprehensive range of realistic possibilities you may not have considered.

Nova helps you to: Rigorously explore the chemistry around hits Discover lead-hopping opportunities Generate new strategies to overcome liabilities Identify patent-busting possibilities Other modules available within StarDrop include predictive ADME models, P450 metabolism prediction and automatic QSAR model building. Click here to find out more

White Paper - Searching for High Quality Drug Candidates
A New Generation of Possibilities
We have written a white paper that demonstrates how Nova can apply medicinal chemistry transformation rules to guide the search for high quality leads and candidates.

The article describes Nova's method for automatically generating chemically relevant compound ideas from an initial molecule, based on medicinal chemistry transformation rules taken from examples in the literature. These are then prioritised using StarDrop's in silico models and probabilistic scoring algorithm to identify the compound ideas most likely to satisfy a user-defined profile of required properties. We demonstrate that the set of 206 transformations employed is generally applicable, produces a wide range of new compounds and is representative of the types of modifications previously made to move from lead-like to drug-like compounds. Furthermore, we show that more than 94% of the compounds generated by transformation of typical drug-like molecules are acceptable for experienced medicinal chemists.

Finally, we illustrate an application of our approach to the lead that ultimately led to the discovery of Duloxetine, a marketed serotonin reuptake inhibitor.

Click here to read the white paper

All of our white papers and case studies demonstrate examples of StarDrop's capabilities. If you'd like to know more or arrange an on-site demonstration, contact us for more details.

Breaking News
StarDrop 5 Now Available

Giving you the best chance yet of successful drug discovery... StarDrop 5, launched at ACS 2011, is a suite of software for guiding decisions in drug discovery, helping project teams identify high-quality compounds, fast, which can be developed into effective drugs. By quickly highlighting diverse, high-quality compounds, StarDrop dramatically reduces the time it takes to find effective leads and then transform them into candidate drugs which will have a high probability of success downstream.

StarDrop works by evaluating complex data, which is often uncertain because of experimental variability or predictive error. In scoring this data, it brings confidence and intuitive simplicity to decision-making: guiding and validating the direction you take and which compounds you prioritise. Its instantly interactive tools then enable you to efficiently explore ways to further improve your chosen chemistries.

This major upgrade brings many significant enhancements and new features further expanding StarDrop's capabilities.

Click here to find out more

Get Involved...
Join the Optibrium Community
The Optibrium community provides a forum for the wider drug discovery community to discuss approaches to drug optimisation and share ideas and best practices aimed at improving the productivity of drug discovery.

Whether you're a StarDrop or StarVue user or just want to know more, this community has been set up to provide you with direct access to the Optibrium support team and other users.

• Connect with other users
• Download StarDrop add-ins
• Ask questions in the forum
• Read articles and presentations
• Give your own comments on it all!

Join Today!