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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


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

ChEMBL and AtlasCBS synergies in StarDrop

Sunday, 05 April 2020 10:10

Colleagues, Please, find in the attached file a brief description and examples of the synergies between ChEMBL and AtlasCBS within the StarDrop environment. I will be happy to answer questions and do look forward to your feedback. Regards, Cele. https://www.optibrium.com/community/images/fbfiles/files/ChEMBL_and_AtlasCBS_StarDrop_posting.pdf

Category: Community
Views: 275

Re:Trend line in Scatter Plot

Thursday, 20 February 2020 12:40

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

Category: General - How Do I...?
Views: 0

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!

Category: General - How Do I...?
Views: 4439

Popular Downloads

Find Similar Compounds in PubChem, ChEMBL or the PDB

Wednesday, 07 September 2016 00:00

This script provides the ability to search PubChem, ChEMBL or the PDB for similar compounds.

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


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