Welcome to the Optibrium Community





Forgot login?
Register

Join the

Optibrium Community

Whether you're a StarDrop, Asteris or Ocura user or just want to know more, this community has been set up to provide you with direct access to the Optibrium support team and other users.

Join Today!Login



Publications & Presentations


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

Tuesday, 09 May 2017 10:41
E-mail Print PDF
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.

Abstract

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
Read more...

Combining quantum and QSAR methods for prediction of acid dissociation constants

Tuesday, 09 May 2017 10:52
E-mail Print PDF
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.

Abstract

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


Re:All StarVue feedback welcome

Wednesday, 19 July 2017 01:36

Thanks for your kind words. Ocura strips the counter-ions from salts and only shows the neutral 'parent' compound to give a cleaner display. I'm sorry that this is not what you're looking for. Unfortunately, it's not possible to change this behaviour in the current version of Ocura. However, our full application StarDrop (www.optibrium.com/stardrop) provides much more control over the displayof...


Category: Ocura
Views: 0

Re:All StarVue feedback welcome

Thursday, 13 July 2017 14:45

Thanks a lot for providing such a simple yet powerful program for chemists. truly helpful. just one question - has anyone noticed any problem with displaying structures of salts? I tried a test SDF file. the salt structure doesn't show, though it seems to look OK in another program. Thanks. Jim


Category: Ocura
Views: 0

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: 2385

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...

Read more...


Latest Forums

Read more >