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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


Webinar - The Magic Behind SeeSAR

Thursday, 07 April 2016 04:51

In our webinar on 6 April 2016, Marcus Gastreich of BioSolveIT described the technology underlying their HYDE scoring function and SeeSAR. This also included worked examples to demonstrate how visually informed lead optimisation can save you considerable time, leading to compounds with an improved profile. You can watch the webinar again here.


Category: Optibrium News & Announcements
Views: 361

Streamlining Drug Discovery and Development

Thursday, 24 March 2016 07:07

Please join us at our free one-day symposia which will focus on leveraging data analysis and modelling for design. These are being held at Takeda, Cambridge, MA and at the Embassy Suites in South San Francisco, CA. More details, including speakers, abstracts, programs and registration are now available on the event webpages...


Category: Optibrium News & Announcements
Views: 469

Workshop: Seamless Integration of 2D and 3D SAR

Wednesday, 24 February 2016 07:06

We hosted a hands-on workshop at the ACS Spring meeting in San Diego on Seamless Integration of 2D and 3D SAR to Guide Multi-Parameter Optimization in collaboration with BioSolveIT. The workshop explored how the combination of 2-dimensional (2D) structure activity relationships (SAR) with 3-dimensional (3D) structure-based design can be used to guide the optimisation of high-quality compounds. Practical...


Category: Optibrium News & Announcements
Views: 659

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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