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Publications & Presentations


Predicting Reactivity to Drug Metabolism: Beyond P450s – Modelling FMOs and UGTs

Wednesday, 01 April 2020 08:45
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Mario Öeren

Held on 31 March 2020.

After the success of the current P450 models it is time to introduce additional enzyme systems to StarDrop and include enzymes from both modification and conjugation phase. In this webinar, presented by Mario Oeren and Matt Segall, we introduce two additional sets of models, one set for the Flavin-containing Monooxygenase (FMO), which work in conjunction with the P450s, and one set for Uridine Diphosphate Glucuronosyltransferase (UGT), which is responsible for the conjugation of around 15 per cent of current hepatically cleared drugs.

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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Re:Trend line in Scatter Plot

Thursday, 20 February 2020 12:40

I'll answer myself: Visualization --> Customize Chart --> Lines


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Trend line in Scatter Plot

Wednesday, 19 February 2020 17:00

Hi, the Subject says it all: how can I add a trend line/linear regression to a 2D scatter plot? Probably easy, but well hidden, I cannot find it. Thanks!


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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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MMV Antimalarial Scoring Profile

Monday, 02 March 2020 13:48

This scoring profile was developed in collaboration with James Duffy of Medicines for Malaria Ventures (MMV) and represents their criteria for prioritisation of screening actives. It uses ten properties, including experimentally measured activities against the asexual blood stage, liver stage and sexual stages of the plasmodium parasite life cycle, selectivity over cytotoxicity in a mammalian cell line, alerts for undesirable substructures and various 'drug like' properties.

MMV Screening Actives Profile

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