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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


Latest Forums


Data color

Thursday, 09 January 2020 16:10

Hi Everyone Is it possible to color data in the rows according to a specific rule? example: numbers >64 green, <50 Yellow and so on? Thanks in advance Best


Category: Community
Views: 491

number of data points managed by stardrop

Monday, 02 December 2019 15:37

Hi, I'd like to import primary HTS data into stardrop. Is there a limitation to the number of molecule entries that stardrop can handle ? Thanks, Joel


Category: Community
Views: 2616

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: 4799

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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 13 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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