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Publications & Presentations


Closing the Loop Between Synthesis and Design

Monday, 21 March 2016 15:46
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Tamsin Mansley

Tamsin Mansley gave this presentation at the ACS Spring National Meeting & Exposition held in San Diego, USA on 13th March 2016.

Abstract

Chemists frequently draw upon their experience and chemical intuition to make sense of complex project data and select new compounds to synthesize. However, drug discovery projects increasingly demand greater efficiencies with shorter timelines and lower costs, putting medicinal chemists under pressure. Additionally, the traditional divide between computational modellers and synthetic chemists is no longer clear and software must be easily accessible across disciplines; project teams need to quickly understand and predict structure-activity relationships (SAR), identify potential liabilities and design new compounds with the highest chance of success.

Synthesis to Design

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Avoiding Missed Opportunities by Analysing the Sensitivity of our Decisions

Thursday, 24 December 2015 13:06
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Matt Segall

We've just submitted this article that describes how we can consider the impact of the compound selection criteria we choose on the decisions we make. Identifying sensitive criteria can highlight new avenues for exploration and potential missed opportunities.

Assessing the sensitivity of a criterion in a property profile

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Latest Forums


Optibrium announce the release of StarDrop 6.3

Tuesday, 28 June 2016 00:43

We are very pleased to announce the release of StarDrop 6.3. The latest release adds the new SeeSAR module for 3D structure based design, an enhanced substructure search tool, upgrade to Card View and updates for the Derek Nexus and BIOSTER modules. For more information visit here.


Category: StarDrop
Views: 180

Re:JChem Web Service Integration

Tuesday, 14 June 2016 07:32

Thanks for your question. There should be no problem connecting to ChemAxon's JChem REST web services. We have, for example linked, StarDrop with ChemAxon's Plexus Suite (see http://www.optibrium.com/news/pr/Press%20Release%2015-04-15.pdf). To give better advice and hopefully be able to provide some relevant example code, it would be useful to understand your requirements. I will contact you by email...


Category: General - How Do I...?
Views: 0

JChem Web Service Integration

Monday, 13 June 2016 10:55

Hello. I was wondering if you have any code or suggestions for integrating JChem Web Services into StarDrop: https://www.chemaxon.com/products/jchem-web-services/ It appears that there is a simple REST api for Python (request), but I'm not sure if it's integrated into the version of Python that comes with the StarDrop server. I was wondering if you could provide some example code? Thanks. -&


Category: General - How Do I...?
Views: 321

Popular Downloads


Ocura

Wednesday, 17 March 2010 00:00

Ocura Logo

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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