In this Edition:
- New year and continued growth
- StarDrop 6.5 highlights
- Publications, presentations and posters
- International symposia - "Streamlining Drug Discovery"
- Where to meet us
2017 was another exciting year for us at Optibrium! The number of organisations using StarDrop has grown to almost 100 and, as a direct result, our support, research and development teams have expanded by 60% in the past year. This will enable us to maintain our high-quality support for StarDrop users, while delivering new features and capabilities to you even more quickly. StarDrop 6.5 is coming soon… and you can see highlights of the new features below.
As part of our continued development, we’d like to introduce Dr Scott Lyon, our new Director of Business Development. Scott has a PhD in Chemistry and over 20 years’ experience of supporting life-science software applications. He is based in San Francisco and is looking forward to meeting with our West Coast users in the very near future.
With our team growing so rapidly last year, and with further expansion planned for 2018, we’ve relocated to brand-new offices at Cambridge Innovation Park. Our new facilities will enable us to host user meetings on-site and you are very welcome to visit us.
On the scientific front, we have published new articles and presented talks and posters at several conferences. You can learn more about our latest publications below.
And, following the positive feedback from the “Streamlining Drug Discovery” Symposia that we’ve hosted with our partners over the past 4 years, we will be extending the series with 6 more meetings across 3 continents in 2018. To learn more about locations and dates, please read on...
StarDrop 6.5 - Coming Soon...
The latest release of StarDrop 6.5 will be rolled out in Q2. Most exciting among the many new developments is an all-new data visualisation environment, offering an elegant new design, even more user-friendly interface and many new plotting options.
The P450 module will feature a new "WhichP450™" model, that predicts the major P450 isoforms that are most likely to be responsible for metabolism of your compounds.
The addition of R-group clipping will make it easier to prepare fragments for library enumeration, based on available building blocks. Coupled with improvements to the Nova module’s scaffold-based library enumeration, this will make it simple to track the building blocks you’ll need to order to synthesise the best compounds from your virtual libraries.
If you would like to learn more, please get in touch.
New Publications, Presentations and Posters
We been adding new posters, papers, presentations and webinars to the Optibrium Community website, here are a few examples…
Driving Discovery – Predicting P450 Metabolism
State-of-the-art computational approaches can now be used to predict metabolism by cytochromes P450, but many issues still need to be addressed. In European Biopharmaceutical Review, Matt Segall provided an overview of current in silico, methods to predict the interactions of compounds with P450s. He goes on to describe how recent developments have improved the reliability and applicability of models in practical drug discovery projects and how they are now routinely used to guide compound optimisation. You can read the full article here...
Discovery Decisions - Collaborating in Data Management
In the Winter 2018 addition of European Biopharmaceutical Review, Chris Leeding and Matt Segall discussed the requirements for a platform to overcome the current challenges with accessing, understanding the SAR and using our data effectively to support effective decision-making from data to design. Bringing together all of the information revealed by different analyses may reveal new insights and will foster collaboration between different disciplines, leading to more rapid progress and higher quality compounds. Read the full discussion here…
Improved Quantum Mechanical Model of P450-mediated Aromatic Oxidation
The Cytochrome P450 enzymes (P450s) are responsible for the phase I metabolism of 70-80% of drugs via oxidative reactions such as aliphatic and aromatic hydroxylation, epoxidation and heteroatom oxidation. It has become increasingly important, within drug discovery, to develop computer-based methods to accurately predict P450- mediated metabolism of drugs. In this poster by Rasmus Leth we provided an update on our research into methods using quantum mechanical simulations to predict the regioselectivity and lability of cytochrome P450 metabolism.
Closing the Loop Between Synthesis and Design: Balancing Optimisation of Potency with Selectivity
This poster by Peter Hunt presents a true multi-parameter optimisation (MPO) approach to de novo design, using Probabilistic Scoring and quantitative SAR (QSAR) models to generate and prioritise high quality compounds ideas. This approach enables simultaneous optimisation of the virtual compounds for high potency with selectivity over multiple receptors, whilst also considering a balanced absorption, distribution, metabolism excretion and toxicology ADMET profile. It is exemplified with optimisation of selective dipeptidyl peptidase (DPP) inhibitors.
International Symposia on Streamlining Drug Discovery
The “Streamlining Drug Discovery” series of Symposia is returning in 2018 with meetings planned for Germany, China, Japan and USA. We are putting together exciting programmes of speakers in conjunction with our partners. We will be sending out further details soon, but you might want to pencil the following dates into your calendars:
- 31 May 2018, British Consulate, Shanghai, China
- 5 June 2018, British Embassy, Tokyo, Japan
- September 2018, Berlin, Germany
- 23 October 2018 (TBC), San Francisco, CA, USA
- 25 October 2018 (TBC), San Diego, CA, USA
Where to meet us
We have a busy 2018 planned; here are some of the meetings that we are attending in the first half of the year. Look out for more announcements on where we will be exhibiting and presenting and we hope we'll see you there…
- 28 January – 1 February 1st Alpine Winter Conference on Medicinal and Synthetic Chemistry, St Anton, Austria
- 18-22 March – ACS Spring New Orleans, MI, USA
- 20-21 March– Paperless Lab Academy, Milan, Italy
- 2-6 April – Drug Discovery Chemistry, San Diego, CA, USA
- 11-12 April – UK QSAR/MGMS meeting, Cardiff, UK
- 15-17 May – Bio IT World, Boston, MA, USA
- 15 June - RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry Symposium, London, UK
- 18-22 June – WPC, Boston, MA, USA
If you're attending any of these events, it would be great to catch up with you between sessions.