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Collaborative Drug Discovery for the 21st Century

Thursday, 01 December 2016 13:45
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Matt Segall

In this webinar, held on 30 November 2016, Barry Bunin, CEO of Collaborative Drug Discovery, describes their CDD Vault software, including Activity & Registration, Visualization, Inventory, and ELN capabilities, which all address today’s markets. He also discusses the latest research from their Research Informatics Group, including BioAssay Express and TraVerse.

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Using Cresset's Electrostatics to Inform 3D Molecular Design

Friday, 30 September 2016 00:00
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Nick Foster
In this webinar, held on 29 September 2016, Tim Cheesright of Cresset described how they use electrostatics to inform 3D molecular design in their Torch software.

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Starting from Scratch: Can we build a data analytics infra-structure that makes a difference?

Wednesday, 29 June 2016 19:41
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Matt Segall
In this webinar, held on 28 June 2016, Ashley Fenwick of Zoetis described the strategy they adopted to build a new software infrastructure to support their animal health drug discovery projects, having been spun out of a large pharmaceutical company.

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The Magic Behind SeeSAR

Thursday, 07 April 2016 11:20
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Nick Foster
In this webinar, held 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.

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Avoiding Missed Opportunities by Analysing the Sensitivity of our Decisions

Thursday, 25 February 2016 07:08
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Matt Segall

We presented this webinar on 24 February 2016, in which we discussed how you can ensure that you don't miss valuable opportunities due to the criteria used to select compounds in your project. We presented a method for analysing the sensitivity of the prioritisation of compounds to a multi-parameter profile of property criteria, showed how the results can be easily interpreted and illustrated how this analysis can highlight new avenues for exploration.

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We have also published a paper with full details of this method and example.

Guiding the Design of High Quality Compounds: Predictive ADME Modelling and Multi-Parameter Optimisation

Thursday, 10 December 2015 09:38
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Matt Segall

We presented this webinar, hosted by BioSolveIT on 9 December 2015, in which we discussed predictive modelling of ADME properties and how the resulting models can be used in a rigorous multi-parameter optimisation process to select and design high quality compounds. We described how these approaches can be combined with structure-based design, the focus of the collaboration between Optibrium and BioSolveIT

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Structure-Based Design on the Chemists’ Desktops

Monday, 23 November 2015 09:04
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Matt Segall

Christian Lemmen, CEO of BioSolveIT, gave this presentation at Optibrium's Drug Discovery Consultants' Day on 18 November 2015. In it, he described the technology underlying BioSolveIT's Hyde scoring function and the SeeSAR application that makes structure-based design accessible on chemists' desktops in an intuitive and user-friendly way.

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Data Visualisation: New Directions or Just Familiar Routes?

Wednesday, 28 October 2015 19:11
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Matt Segall

This Webinar was presented by Ed Champness on 28 October 2015.

Data visualization tools make it very easy to represent our data graphically and present it in a way that clearly communicates patterns and trends. But, there is a risk that visualizations may be used, in practice, to confirm or justify our own hypotheses and biases. Instead, can data visualizations bring to light patterns in our data, drive new hypotheses and show us things we weren’t expecting? In this presentation we will look at a number of common data analyses and visualizations used within the drug discovery process. We will illustrate some of the ways that these approaches can be misleading, with examples showing how inappropriate use of data visualization can lead us to conclusions which aren’t necessarily supported by our data. We will discuss alternative, visual methods to guide our decisions in drug discovery and consider ways in which these can enable us to drive the analysis of data without introducing any of our own biases.

A copy of the slides can be downloaded here.

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Introducing StarDrop 6.1

Monday, 28 September 2015 14:20
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Matt Segall

This Webinar was presented by Matt Segall on 22 September 2015.

StarDrop 6.1 was launched in June, offering a number of new features for users including:

  • Matched Series Analysis within the Nova module.
  • New CYP450 metabolism models.
  • The ability to save and instantly restore StarDrop project sessions.

This webinar will review the new features, provide worked examples and answer any questions you might have.

A copy of the slides can be downloaded here.

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Quantum mechanical models of P450 metabolism to guide optimization of metabolic stability

Thursday, 18 June 2015 00:00
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Ed Champness
In this webinar, held on 17 June 2015, Jon Tyzack described how quantum mechanical models of P450 metabolism can be used to guide optimization of metabolic stability.

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Beyond Matched Pairs: Applying Matsy to predict new optimisation strategies

Thursday, 16 April 2015 13:38
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Matt Segall
In this webinar, held on 14 April 2015, Noel O'Boyle of NextMove Software described how matched series analysis can predict new chemical substitutions that are most likely to improve target activity for your projects.

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Introducing StarDrop's Card View: Break free from spreadsheets

Tuesday, 11 November 2014 13:52
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Nick Foster

This Webinar was presented by Matt Segall on 7th November 2014.

StarDrop's new Card View is a ground-breaking and intuitive way to view compounds and their relationships in the context of your discovery projects. It breaks free from restrictive 'chemical spreadsheets' that make it difficult to find optimal compounds and key structure-activity relationships.

Card View presents compound structures and associated data on cards that can be moved, stacked and linked with complete freedom. This enables you to explore your compounds and data the way you think about them and quickly make good decisions.

Card View's unique and flexible environment is also ideal to work with methods, such as clustering or matched pair analysis, that help to analyse complex project data. The results are presented in a visually intuitive way, making them easy to interpret and quickly draw conclusions.

A copy of the slides can be downloaded here.

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Addressing Toxicity Risk when Designing and Selecting Compounds in Early Drug Discovery

Friday, 20 June 2014 08:09
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Nick Foster

This Webinar was presented by Scott McDonald, Lhasa Limited, and Matt Segall on 18th June 2014.

It has been estimated that toxicity accounts for approximately 30% of expensive, late stage failures in development. Therefore, identifying and prioritising chemistries with a lower risk of toxicity, as early as possible in the drug discovery process, would help to address the high attrition rate in pharmaceutical R&D. We will describe how expert knowledge-based prediction of toxicity can alert chemists if their proposed compounds are likely to have an increased risk of causing toxicity, based on precedence for similar compounds where experimental data are available.

However, an alert for potential risk should be given appropriate weight in the selection of compounds. It is important to balance potential opportunities against the risk of late stage failures caused by toxicity; an alert may not be sufficient reason to 'kill' a compound or chemical series. If a series achieves good outcomes for other requirements, it may be appropriate to progress selected compounds and generate experimental data to confirm or refute a prediction of potential toxicity. We will discuss how multi-parameter optimisation approaches can be used to balance the potential for toxicity with other properties required in a high quality candidate drug, such as potency and appropriate absorption, distribution, metabolism and elimination (ADME).

Furthermore, it may be possible to modify a compound to reduce its likelihood of toxicity and we will describe how information on the region of a compound that triggers a toxicity alert can be interactively visualised to guide this redesign.

A copy of the slides can be downloaded here.

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Fragment-based screening, what can we learn from published hits?

Tuesday, 26 November 2013 13:33
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Nick Foster

This talk was given by Dr Chris Swain, Cambridge MedCem Consulting, at Optibrium's Drug Discovery Consultants' Day - November 2013.

A copy of Chris' slides can be downloaded here.

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AtlasCBS script for StarDrop

Thursday, 17 October 2013 08:51
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Edmund Champness

In this video, Dr Celerino Abad-Zapatero describes his approach for exploring chemico-biological space using Ligand Efficiency variables which is now implemented as a downloadable script add-on for StarDrop.

If you would like to use this script for yourself, please visit the Downloads section of the Community

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