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Publications & Presentations

Supporting Compound Optimisation in Not-for-Profit and Academic Research

Tuesday, 09 May 2017 10:41
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Matt Segall

Matthew Segall1, Tamsin Mansley1, Peter Hunt1, Kelly Chibale2, Tanya Paquet2, James Duffy3
1 Optibrium Limited, Cambridge, UK
2 University of Cape Town, Cape Town, South Africa
3 Medicines for Malaria Ventures, Geneva, Switzerland

This presentation was given at the ACS Spring 2017 National Meeting & Exposition held in San Diego, USA.


The not-for-profit and academic sectors have become important sources of novel drug candidates, particularly for neglected and developing world diseases or niche indications. Drug discovery projects in these sectors are often conducted on a collaborative basis, pooling resources and experience across multiple research groups and using contract research organisations as appropriate. Several software platforms have been developed to facilitate the secure sharing of data across organisations, but in this talk we will discuss software approaches that focus on using these data to guide decisions regarding the selection and design of high quality compounds.

Malaria Infection Cycle

Combining quantum and QSAR methods for prediction of acid dissociation constants

Tuesday, 09 May 2017 10:52
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Layla Hosseini-Gerami

Layla Hosseini-Gerami1,2, Rasmus Leth1, Peter Hunt1, Matthew Segall1.

1 Optibrium Limited, Cambridge, UK
2 University of Leeds, Leeds, UK

This presentation was given at the ACS Spring 2017 National Meeting & Exposition held in San Diego, USA.


The equilibrium between charged and neutral species has an important impact on a wide variety of properties relevant to pharmaceutical and agrochemical compound design and development. The accurate prediction of the pKa of any centre in a molecule would be of value in all stages of research from synthetic planning to biological activity and on to formulation and delivery. We will present our efforts to model the pKa of any hydrogen in a compound, based on ab initio density functional theory, semi empirical Hamiltonians and empirical quantitative structure activity relationships. We will compare these approaches and illustrate how they can be combined to balance speed, accuracy and transferability.
Prediction of acid dissociation constants

You can download this presentation as a PDF.

Latest Forums

Streamlining Drug Discovery - Cambridge 18 May

Friday, 24 February 2017 02:18

Please join us at our free one-day symposium in collaboration with WuXi AppTec, Lhasa Ltd and BioSolveIT on 18 May 2017 Full details, including speakers, location and registration are available on the event website...

Category: Optibrium News & Announcements
Views: 1156

Zastra to provide dedicated Indian Support

Tuesday, 31 January 2017 01:33

Optibrium is delighted to announce it has appointed Zastra Innovations as its sole distributor in India for StarDrop. Zastra will provide researchers in India with the full suite of StarDrop software, combined with local access to expert technical and customer support. We have selected Zastra based on their reputation for excellence and proven application expertise, as well as the well-established...

Category: Optibrium News & Announcements
Views: 1092

Re:How to edit a chemical structure

Thursday, 22 December 2016 04:35

Hi Fayzan, thank you for your reply. I guess I have to stick with the second option because the first would create a new row but all the measured data would not be in there. It would be nice if Optibrium would create a possibility to update a structure more easily. Thank you again. Best regards Andre

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...


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