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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.

Imputation of Assay Bioactivity Data Using Deep Learning
Whitehead TM*, Irwin BWJ, Hunt P, Segall MD, Conduit GJ** (*Intellegens, **Cavendish Laboratory)
J. Chem. Inf. Model. (2019) 59(3) pp. 1197-1204

Abstract

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


Predicting Routes, Sites and Products of Drug Metabolism

Wednesday, 31 July 2019 09:10
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Matt Segall

Presented by Matt Segall at 12th International ISSX Meeting 2019, Oregon, USA

Presentation Overview

  • Approaches to predicting metabolism − Empirical vs mechanistic
  • Predicting P450 metabolism − P450 regioselectivity − WhichP450
  • Beyond P450s − Flavin containing monooxygenases (FMO) − UDP glucuronosyltrasfreases (UGT)
  • Conclusions

     

    You can download the presentation slides as a PDF


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    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.


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    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


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    We're Hiring:C++ Software Engineers

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