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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


Re:number of data points managed by stardrop

Wednesday, 22 January 2020 06:38

Dear Joel, Thanks for your question and apologies for not getting back to you earlier. Unfortunately we missed your post in our online forum during the busy lead up to the holidays. You are very welcome to contact us directly at stardrop-support@optibrium.com. There is no absolute limitation to the number of molecule entries you can import in StarDrop, but it will depend on the memory available on...


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Re:Data color

Wednesday, 22 January 2020 06:33

Dear Ramo, Thanks for your email and apologies for not getting back to you earlier. Unfortunately we missed your post in our online forum during the busy start to the year. You are very welcome to contact us directly at stardrop-support@optibrium.com. Yes, you can colour rows of a dataset in StarDrop is by running a scoring profile. StarDrop’s Probabilistic Scoring enables you to define scoring criteria...


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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


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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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