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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.

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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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Optbrium launches StarDrop 6.5

Monday, 18 June 2018 15:20

We are pleased to announce the launch StarDrop 6.5. The latest release introduces WhichP450, a new feature in StarDrop’s P450 metabolism module that predicts which human Cytochrome P450 enzymes are the major metabolising isoforms for a novel compound. Understanding how a compound is metabolised enables identification and analysis of its potential metabolites, and guides the design of molecules with...


Category: Optibrium News & Announcements
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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: 3740

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: 1895

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Ocura

Wednesday, 17 March 2010 00:00

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This free and easy-to-use Windows® and Mac® desktop application is specifically designed for scientists who want a simple way to load a set of molecule structures and easily browse through their data. Ocura enables you to simply load, scroll though, sort and manage data in a new way, providing the ability to view and manipulate chemical structures. Follow the instructions below to install.

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