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Publications & Presentations

Practical Applications of Deep Learning to Impute Heterogeneous Drug Discovery Data

Wednesday, 29 April 2020 13:59
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Benedict Irwin

Preprint Paper.


Contemporary deep learning approaches still struggle to bring a useful improvement in the field of drug discovery due to the challenges of sparse, noisy and heterogeneous data that are typically encountered in this context. We use a state-of-the-art deep learning method, Alchemite™, to impute data from drug discovery projects, including multi-target biochemical activities, phenotypic activities in cell-based assays, and a variety of absorption, distribution, metabolism, and excretion (ADME) endpoints. The resulting model gives excellent predictions for activity and ADME endpoints, offering an average increase in R2 of 0.22 versus quantitative structure-activity relationship methods. The model accuracy is robust to combining data across uncorrelated endpoints and projects with different chemical spaces, enabling a single model to be trained for all compounds and endpoints. We demonstrate improvements in accuracy on the latest chemistry and data when updating models with new data as an ongoing medicinal chemistry project progresses.

You can download this paper as a PDF
You can download the supplementary material as a PDF

Multi-parameter Optimisation in Practice

Wednesday, 09 September 2020 13:17
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Ed Champness

Held on 8 September 2020.

Multi-parameter Optimisation in Practice

This webinar was presented by Ed Champness, Tim Hohm and John Norman.

In this webinar you can hear how you can quickly find high-quality compounds for your projects.

We described how a safe and efficacious drug must possess a balance of potency with appropriate ADME and toxicity properties. The ideal property profile will be different for every project, depending on the therapeutic indication, intended route of administration and commercial factors; the goal of a drug discovery project is to target compounds that are likely to achieve this delicate balance as quickly as possible. We will discuss how you can achieve this in practice, illustrated with case studies and interactive examples.

To hear the narration, please increase your speaker volume.

Latest Forums

Number of Chiral Carbons

Thursday, 09 April 2020 10:39

I have downloaded the models for determining the number of carbons and number of heavy atoms, but does anyone have a process to calculate the number of chiral carbons? I am not looking to determine absolute stereochemistry, just determine if there is a chiral carbons present. Thank you, Chase

Category: General - How Do I...?
Views: 34659

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: 23293

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

Popular Downloads

MolPort Plug-in for StarDrop

Wednesday, 07 September 2016 00:00

This script enables you to search the commercial compound vendor lists aggregated by MolPort. This allows searching of compounds from multiple suppliers and returns details about the available compounds.

Take a look at this short movie to see how it works...

To hear the narration, please increase your speaker volume.

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


Latest Forums

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