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Publications & Presentations

Imputation of Assay Bioactivity Data using Deep Learning

Thursday, 14 February 2019 10:24
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Matt Segall

This paper was printed in the Journal of Chemical Information and Modeling. Whitehead et al. J. Chem. Inf. Model (2019) 59(3), pp 1197–1204.


We describe a novel deep learning neural network method and its application to impute assay pIC50 values. Unlike conventional machine learning approaches, this method is trained on sparse bioactivity data as input, typical of that found in public and commercial databases, enabling it to learn directly from correlations between activities measured in different assays.

In two case studies on public domain data sets we show that the neural network method outperforms traditional quantitative structure-activity relationship (QSAR) models and other leading approaches. Furthermore, by focussing on only the most confident predictions the accuracy is increased to R2 > 0.9 using our method, as compared to R2 = 0.44 when reporting all predictions.

You can download this paper as a PDF

Capturing and Applying Knowledge to Guide Compound Optimisation

Friday, 22 February 2019 13:23
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Matt Segall

This article was published in the online edition of Drug Discovery Today; February 2019

Matthew Segall, Tamsin Mansley, Peter Hunt, Edmund Champness


Successful drug discovery requires knowledge and experience across many disciplines and no current ‘artificial intelligence’ method can replace expert scientists. However, computers can recall much more information than any individual or team and facilitate transfer of knowledge across disciplines. We’ll discuss how knowledge relating to chemistry and the biological and physicochemical properties required for a successful compound can be captured. Furthermore, we’ll illustrate how, by combining and applying this knowledge computationally, a much broader range of optimisation strategies can be rigorously explored, and the results presented in an intuitive way for consideration by the experts.

You can download the article as a PDF

Latest Forums

Re:Decimal places in an export?

Friday, 03 August 2018 03:44

Thanks for your question Andre. Unfortunately, as you have noted, the number of significant figures in exported values is fixed at the moment. We've noted the problem and will address this a soon as possible in a future version. Sorry for the inconvenience and thanks again for pointing this out.

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

Decimal places in an export?

Tuesday, 31 July 2018 07:42

Hi there, I have set the decimal places in the molecular weight column to 2 and they are displayed as two. However, when I export to csv or text, or when I copy and paste into Excel, I only get 1 decimal place in my export. Is there a way to change that? Thank you very much in advance. Best regards Andre

Category: General - How Do I...?
Views: 19522

We're Hiring:C++ Software Engineers

Tuesday, 31 July 2018 01:57

As part of our exciting plans for future product enhancement and growth we are looking to recruit C++ software engineers to work on client- and server-side code development of Optibrium's cheminformatics and computational chemistry software product range. For more information, please visit here. Recruitment agencies need not apply.

Category: Optibrium News & Announcements
Views: 13304

Popular Downloads

ICSYNTH light Plug-in for StarDrop

Sunday, 17 March 2019 11:23

This script enables you to access ICSYNTH light to evaluate possible synthetic pathways for new molecules designed in StarDrop’s interactive designer or Nova module. ICSYNTH light uses a transform-based approach to generate synthesis pathways for target molecules, even if these are novel and/or unpublished. This script will display the possible synthetic pathways in a web browser.

To learn more about this plug-in watch our joint Webinar with InfoChem.

The installer files are provided in the following pages...


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