Optibrium Guiding Decisions eNewsletter

In this Edition:

  • Introducing StarDrop 6.4
  • New publications and presentations
  • International symposia "Streamlining Drug Discovery"
  • Where to meet us

Introducing StarDrop 6.4

We’re delighted to announce the release of StarDrop 6.4.

Other additions include an upgrade to the SeeSAR module, further enhancing its visualisations of protein-ligand complexes. The BIOSTER module is updated and now contains over 28,000 precedented transformations.

New copy-and-paste support enables you to simply copy selected compound identifiers, structures and any data directly from StarDrop and instantly create summary tables within applications such as Excel, Word and PowerPoint® to present and share your results.

The latest version of StarDrop includes the new universal Pose Generation Interface which seamlessly links expertly prepared 3D docking and alignment models with data visualisation, 2D SAR analyses and predictive models in a single, elegant environment.

To learn more about StarDrop 6.4 visit www.optibrium.com/stardrop/stardrop6.4.php where you will also find short videos demonstrating the new features.

StarDrop Pose Generation Interface

New Publications and Presentations

We recently added many new posters, papers, presentations and webinars to the Optibrium Community website, here are a few examples…

QSAR model building

Joshua Hansen and colleagues at Celgene recently published "Protein Degradation via CRL4CRBN Ubiquitin Ligase: Discovery and Structure−Activity Relationships of Novel Glutarimide Analogs That Promote Degradation of Aiolos and/or GSPT1". In this paper, the authors describe the use of QSAR models, developed with StarDrop’s Auto-Modeller module, to help them predict SAR, which could not be rationalised through a cocrystal complex. The resulting models enabled the team to successfully prioritize the synthesis of selected analogs, achieving protein degradation between GSPT1 and Aiolos. To find out more, download their J Med Chem paper.

Combining quantum and QSAR methods for prediction of acid dissociation constants

Layla Hosseini-Gerami gave this presentation at the ACS Spring 2017 National Meeting & Exposition in San Diego. She presented our recent research into modelling pKa based on ab initio density functional theory, semi empirical Hamiltonians and empirical quantitative structure activity relationships. You can download this presentation as a PDF.

Prediction of acid dissociation constants

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

Malaria Cycle

Matt Segall gave this presentation, in collaboration with the University of Cape Town and Medicines for Malaria Ventures at the Spring ACS meeting. He discussed the challenges of conducting drug discovery in not-for-profit and academic environments, addressing developing world diseases. He illustrated methods to quickly focus time and resources on compounds with the best chance of downstream success with an application to a drug discovery project targeting malaria. A PDF of this presentation is available from the Optibrium Community.

International Symposia on Streamlining Drug Discovery

We’d like to thank our chairman and guest speakers at our Symposia in San Diego, CA and Cambridge, UK which were held in conjunction with Takeda California, Lhasa Limited, BioSolveIT and Wuxi AppTec.

Presentations from many of symposia are available to download from Optibrium's Community website.

  • Dr Hanneke Jansen , Novartis: Integrated hit generation
  • Dr Kevin Condroski, Celgene: Protein Degradation via CRL4CRBN Ubiquitin Ligase: Discovery and Structure-Activity Relationships of Novel Glutarimide Analogs that Promote Degradation of Aiolos and/or GSPT1
  • Dr Mehran Jalaie (Pfizer): Lead Identification: Where Science Meets Art
  • Dr Joachim Rudolph (Genentech): Resolving the question of on- or off-target toxicity - a case study
  • Mark Seierstad (Janssen): Identifying and Optimizing Covalent FAAH Inhibitors
  • Dr John Overington (Medicines Discovery Catapult): Data for Drugs
  • Professor Robert Glen (University of Cambridge): Receptor Bias at the Apelin Receptor: From Design to First in Man Studies
  • Dr Martin Swarbrick (Cancer Research Technology): Themed Alliances as a Model for Academic-Industry Drug Discovery Collaboration
  • Dr Ann De Blieck (Confo Therapeutics): Innovating Drug Discovery by Locking GPCRs in Functional Conformations
  • Dr Stuart Francis (The Beatson Institute for Cancer Research): Validating Novel PPIs in Oncology using Fragment-based Drug Discovery
  • Lewis Mervin (University of Cambridge): In silico Target deconvolution for Drug Discovery
Cambridge Symposium

Where to meet us

We’ll be attending and presenting at many conferences over the summer. We hope that we’ll see you there:

If you're attending any of these events, it would be great to catch up with you between sessions.

Please remember we are always happy to help, so feel free to contact us at info@optibrium.com or via our Community Forum with any questions.

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