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Publications & Presentations

Discovery Decisions - Collaborating in Data Management

Monday, 22 January 2018 11:58
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Chris Leeding

This paper appeared in the Winter 2018 edition of EBR.


From initial hit to development candidate, drug discovery is an iterative process. At each stage, the latest results are reviewed in the context of all the project data, to choose compounds for progression or identify key structure-activity relationships (SAR) that guide the design of new compounds for synthesis. These activities are usually supported by software for data analysis, visualisation and predictive modelling.

However, obstacles remain to the effective use of such software: different applications are often used for each function; scientists may use one to retrieve data from their database, another to visualise their results and a third for predicting properties of new compounds they are considering for synthesis. Just moving and reformatting data for each software application can be time consuming and error-prone. Furthermore, scientists need to learn multiple user interfaces, each with a different ‘look and feel’. Some software, for example visualising protein-ligand interactions in 3 dimensions, may be available only to expert computational chemists, leading to delays while waiting for an expert to be available and the potential for important details to be ‘lost in translation’.

In this article, we will discuss the requirements for a platform to overcome these challenges and support effective decision-making from data to design. Bringing together all of the information revealed by different analyses may reveal new insights and will foster collaboration between different disciplines, leading to more rapid progress and higher quality compounds.


Preprint: WhichP450

Tuesday, 13 February 2018 16:26
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Peter Hunt

This paper has just been accepted for publication in J. Comput.-Aided Mol. Des. and describes the underlying methods and validation of the new model predicting the most likely Cytochrome P450 isoforms responsible for metabolism of a compound in StarDrop's P450 module.

WhichP450 and regioselectivity prediction


Latest Forums

Optibrium Expands US and UK Operations

Monday, 29 January 2018 23:45

We are pleased to announce the appointment of Dr. Scott Lyon as Director of Business Development to assist our users in CA, USA. We've also relocated our Headquarters and R&D facilities, to Cambridge Innovation Park, Cambridge, UK due to our growth. Read more here...

Category: Optibrium News & Announcements
Views: 385

Guiding Decisions Newsletter - January 2018

Monday, 29 January 2018 23:42

The latest Guiding Decisions newsletter is now available and contains news about our growth, the next release of StarDrop, latest publications and our International Symposia series. Read more here

Category: Optibrium News & Announcements
Views: 307

Re:All StarVue feedback welcome

Wednesday, 19 July 2017 01:36

Thanks for your kind words. Ocura strips the counter-ions from salts and only shows the neutral 'parent' compound to give a cleaner display. I'm sorry that this is not what you're looking for. Unfortunately, it's not possible to change this behaviour in the current version of Ocura. However, our full application StarDrop (www.optibrium.com/stardrop) provides much more control over the displayof...

Category: Ocura
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Popular Downloads


Monday, 19 March 2018 04:08

This script was developed by Travis Hesketh as part of an undergraduate industrial placement. It explores combinations of assay data for the same target within ChHEMBL to identify those assays that are most likely to result in a high quality training set of consistent data.


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