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Publications & Presentations


Practical Applications of Deep Learning to Imputation of Drug Discovery Data

Wednesday, 04 September 2019 15:03
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Benedict Irwin

Presented by Ben Irwin, on 28 August 2019 at the ACS National Meeting and Exposition in San Diego, USA

Presentation Overview

Problems with pharma data − Define solutions to these problems

Alchemite : A novel deep learning algorithm for imputation − Imputation = Filling in the blanks

Walkthrough deep learning imputation on a real project − Early screen data − Validation − Late stage models − Comparison with standard QSAR methods

Larger applications and future prospects

 

You can download the presentation slides as a PDF


Mechanism and Prediction of UGT Metabolism

Wednesday, 04 September 2019 09:10
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Mario Öeren

Presented by Mario Oeren, on 27 August 2019 at the ACS National Meeting and Expo in San Diego, USA

Presentation Overview

UGT metabolism − A short overview

Mechanistic studiesAb initio − Semi empirical

QSAR models − Results from mechanistic studies − Steric and orientation descriptors

Conclusions

 

You can download the presentation slides as a PDF


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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...?
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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


Category: General - How Do I...?
Views: 43477

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: 24554

Popular Downloads


REAL Space Search Tool

Thursday, 12 September 2019 10:36

The REAL Space Search Tool is an add-on to StarDrop which searches the Enamine REAL space for compounds that are similar to a query structure of interest. The Enamine REAL space (https://enamine.net/library-synthesis/real-compounds) is a chemical space that currently contains over 11 billion virtual compounds. The chemical space is based on Enamine’s validated synthesis protocols and building blocks, so if you find compounds you like they can be quickly synthesised with a success rate of over 85%. Once you’ve identified compounds of interest, you can easily send the required information to Enamine to request a quote, directly from StarDrop. This tool is analogous to BioSolveIT’s...

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