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Publications & Presentations


Capturing and applying knowledge to guide compound optimisation

Friday, 20 April 2018 12:38
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Matt Segall

Matt Segall gave this presentation at the ACS National Spring Meeting 2018 in New Orleans.

Abstract

Compound design requires a combination of knowledge and expertise from different perspectives: understanding of structure-activity relationships (SAR), based on data from previously studied compounds; expertise from diverse fields to define the multi-parameter optimisation (MPO) objectives of a project; and knowledge of synthetic strategies that may be applicable to create the next rounds of compounds for investigation. All of these forms of knowledge can be captured and applied computationally: Machine learning methods can generate quantitative structure-activity relationship (QSAR) models to predict the properties of novel, virtual compounds; MPO methods capture the desired property criteria for a successful compound for a specific project and rigorously prioritise ideas for consideration; and, optimisation strategies can be captured as structural transformations that reflect steps made in previous chemistry projects.

Activity Landscape
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Preprint: WhichP450

Tuesday, 13 February 2018 16:26
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Peter Hunt

This paper appears 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

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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: 665

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: 515

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
Views: 0

Popular Downloads


QSARSetBuilder

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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