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Publications & Presentations


The Latest Features of StarDrop 6.6

Thursday, 14 November 2019 09:50
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Matt Segall

Held on 13 November 2019.

In this webinar, presented by Matt Segall, we introduce the exciting new features in StarDrop 6.6, including: A new pKa model, included in the ADME QSAR module, combines quantum mechanics and machine learning to accurately predict acid dissociation constants for your compounds. An extended suite of SeeSAR modules that enhance StarDrop’s capabilities in structure-based design.

To hear the narration, please increase your speaker volume.


Predicting pKa Using a Combination of Quantum Mechanical and Machine Learning Methods

Monday, 18 November 2019 13:23
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Peter Hunt

Preprint Paper.

Peter Hunt1, Layla Hosseini-Gerami2, Tomas Chrien1, Jeffrey Plante3, David J. Ponting3, Matthew Segall1

1Optibrium Ltd. 2Department of Chemistry, Cambridge. 3Lhasa Ltd

Abstract

The acid dissociation constant (pKa) has an important influence on molecular properties crucial to compound development in synthesis, formulation and optimisation of absorption, distribution, metabolism and excretion properties. We will present a method that combines quantum mechanical calculations, at a semi-empirical level of theory, with machine learning to accurately predict pKa for a diverse range of mono- and polyprotic compounds. The resulting model has been tested on two external data sets, one specifically used to test pKa prediction methods (SAMPL6) and the second covering known drugs containing basic functionalities. Both sets were predicted with excellent accuracy (root-mean-square errors of 0.7 – 1.0 log units), comparable to other methodologies using much higher level of theory and computational cost.

You can download the paper as a PDF


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StarDrop 6.6 now available...

Tuesday, 29 October 2019 04:56

We are pleased to announce the launch StarDrop 6.6. The latest release introduces many new features including: A new pKa model, included in the ADME QSAR module, combines quantum mechanics and machine learning to accurately predict acid dissociation constants for your compounds. An extended suite of SeeSAR modules that enhance StarDrop’s capabilities in structure-based design. To learn more visit...


Category: Optibrium News & Announcements
Views: 2150

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: 47466

Popular Downloads


Enamine Plug-in for StarDrop

Friday, 31 August 2018 09:06

This script enables you to search the EnamineStore, a database of their commercially available compounds. This will return details about the availability of specific compounds and find those that are structurally similar to your most interesting hits and leads or contain relevant substructures.

The installer file and instructions for how to install and use the script are provided in the following pages...

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