October 2011 - Volume 2, Issue 2 (Other newsletters: June 2011, September 2010)
Multi-Parameter Optimisation (MPO)
...becoming a hot topic!
Welcome to the second 2011 issue of the Optibrium eNewsletter.
Have you noticed how many more people out there are now talking about the importance and role of multi-parameter optimisation (MPO) in drug discovery? We're happy to see this trend - after all, MPO has been at the heart of StarDrop from the start, in the the form of probabilistic scoring. However, MPO is a complex field and we recently completed a review of the different approaches that have been used (not just ours!) that will appear in Current Pharmaceutical Design. See below for more information and to download a preprint.
We've also been busy working on StarDrop 5.1. The headline news is that this new release will be available for the Mac®, and we've also added quite a number of new features including a new technique for viewing chemical space, stereochemistry support and improvements to all of the plug-in modules.
At the same time, we've been continuing to add more free models to the Optibrium on-line community. We've just
released a suite of models of a further seven physicochemical properties that are
free for all StarDrop users to download.
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.
Breaking News...
StarDrop now available for the Mac®
| From the feedback we've had during the last year, it's clear that there are a large number of organisations using both Windows® and Mac® desktop computers for drug discovery. So, from version 5.1 onwards, StarDrop will also be available for the Mac®. The Windows® and Mac® versions will have identical features and all files generated will be compatible. |
|
Register your interest and we'll let you know as soon as it is available
Review Article
Preprint: Multi-Parameter Optimisation Review
This review article, "Multi-Parameter Optimization: Identifying high quality compounds with a balance of properties" has just been accepted for a special issue of Current Pharmaceutical Design. In it, we survey the range of methods used for MPO in drug discovery, compare their strengths and weaknesses and present some example applications.
Abstract: A successful, efficacious and safe drug must have a balance of properties, including potency against its intended target, appropriate absorption, distribution, metabolism, and elimination (ADME) properties and an acceptable safety profile. Achieving this balance of, often conflicting, requirements is a major challenge in drug discovery. Approaches to simultaneously optimizing many factors in a design are broadly described under the term 'multi-parameter optimization' (MPO). In this review, we will describe how MPO can be applied to efficiently design and select high quality compounds and describe the range of methods that have been employed in drug discovery, including: simple 'rules of thumb' such as Lipinski's rule; desirability functions; Pareto optimization; and probabilistic approaches that take into consideration the uncertainty in all drug discovery data due to predictive error and experimental variability. We will explore how these methods have been applied to predicted and experimental data to reduce attrition and improve the productivity of the drug discovery process.
Click here to read the preprint
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.
Shining a light on...
StarDrop 5.1...Coming Soon
Giving you the best chance yet of successful drug discovery...
StarDrop 5.1, to be launched later this year, will contain many improvements to both the main application and all of the plug-in modules. For example, we've added a new method for creating chemical space plots based on one of the latest machine learning techniques for 'visual clustering'. We've also added full stereochemistry support to the molecule editor and file importing/exporting.
We've also included a host of small but significant improvements to interacting with your data in StarDrop, in response to our users' requests. Please remember, your feedback and suggestions are always welcome.
Highlights for the plug-in modules include:
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!
