News

Anton “Tony” Hopfinger

It is with great sadness that the MGMS announces the passing of Prof. Anton “Tony” Hopfinger. He was a pioneer in the field of molecular modeling and cheminformatics, particularly known for Quantitative Structure-Activity Relationships (QSAR) and Quantitative Structure-Property Relationships (QSPR).

Tony graduated from the University of Wisconsin Oshkosh with bachelor’s degrees in mathematics and physics, and later a doctorate in biophysical chemistry from Case Western Reserve University.

He served as a Distinguished Research Professor of Pharmacy at the University of New Mexico, Professor Emeritus of Medicinal Chemistry and Pharmacognosy at the University of Illinois, and was the Founder, Chief Technical Officer and Secretary of The Chem21 Group.

Tony was also the recipient of the 2010 Herman Skolnik Award, granted by the ACS Division of Chemical Information — recognizing outstanding contributions to and achievements in the theory and practice of chemical information science and related disciplines.

He dedicated his life to teaching and research, developing software and databases for the design of new compounds, including novel drugs.

Tony’s work transformed computational chemistry and he became widely-known as pioneer of multidimensional quantitative structure-activity relationship, notably 4D-QSAR. He published more than 315 peer-reviewed papers, four books, and presented at nearly four-hundred invited lectures worldwide. He trained more than 50 doctoral students, and more than 70 postdoctoral associates.

Hopfinger’s impact extended well beyond academia. Emilio Xavier Esposito, Chief Science Officer of exeResearch LLC, said Tony helped to develop “Aspartame, one of the world’s leading artificial sweeteners; and Aricept, the blockbuster drug for treating early stage Alzheimer’s disease.” His work also gave birth to Celebrex, used to treat pain and inflammatory diseases.

Wendy Warr interviewed Tony in 2007, and asked him if he had any advice for young modellers; he said:

“I would tell them to take the time to learn enough physical and theoretical chemistry, enough statistics and enough pharmacology so as to be able to understand and critically question the applicability and reliability of the methods being employed in the software they are using or developing. Obviously this is not generally considered fun to do, but I really think modelers today have gotten too far away from a healthy skeptical and questioning attitude toward computational tools. My anchor point is to remember that we still cannot routinely calculate a reliable IC50 value which is the cornerstone measurement in preclinical drug discovery.”

 

MGMS Lecture Tour, MGMS Prizes

MGMS Silver Jubilee Award

It was with great pleasure that the Chair of the MGMS, Prof. Philip Biggin, presented the 10th MGMS Silver Jubilee Award to Dr David Glowacki, from the University of Bristol. David was in Oxford as part of his MGMS Lecture Tour, and a jointly held with Comp Chem Kitchen and CCK-13.

MGMS Chair, Prof. Philip Biggin, presents Dr. David Glowacki with the 10th MGMS Silver Jubilee Award tankard at the MGMS Lecture Tour/CCK-13 at Oxford.

 

David also demonstrated his VR system with a molecular dynamics engine using the MMFF94 force field and two buckyballs that could be independently and simultaneously manipulated by two people:

MGMS Silver Jubilee Award Winner Dr David Glowacki demos VR at CCK-13 (Trimmed, 480p, 2)

Thankfully, no one threw up, fell over, or tripped off the stage! And everyone who tried it was impressed at how easy it was to manipulate the molecules and interact with the simulation.

Announcements, MGMS Prizes

MGMS Lecture Tour: David Glowacki in Oxford

We are  very pleased to announce Dr David Glowacki from the University of Bristol will be visiting Oxford as part of his MGMS Lecture Tour. He will be talking and giving live demonstrations of his molecular virtual reality system. He will also be presented with his MGMS Silver Jubilee Award.

10th MGMS Silver Jubilee Award tankard – David Glowacki

David’s talk and demo will be held in collaboration with the next “Comp Chem Kitchen”, CCK-13, at 5-6 pm on Thursday, November 29th, 2018, in the Large Lecture Theatre, Department of Statistics, 24-29 St Giles’, Oxford, OX1 3LB.

You can read more about David’s work in The New York Times.

If you’re curious and would like to try out molecular VR, please come along!

Free tickets are available, and refreshments will be provided, including beer.

MGMS Prizes, News

MGMS Silver Jubilee Award Winner in NY Times

Congratulations once again to our latest, 10th Silver Jubilee Award winner, Dr David Glowacki. He was just featured in The New York Times:

David will be giving this year’s MGMS Lecture Tour in November 2018, so stay tuned for details of where and when. He will be also demonstrating his VR and AR work, so you’ll hopefully have a chance to try it out. You can read more here:
News

Prof Richards to receive Richard J. Bolte Sr. Award for Supporting Industries

We are pleased to offer our congratulations to honorary and founder member of the MGMS, Professor W. Graham Richards who will receive the 2018 Richard J. Bolte Sr. Award for Supporting Industries on Heritage Day on May 9, 2018.

Prof. Richards was a pioneer of the field, being part of the first generation of researchers to use computers as part of chemical research, particularly in the context of pharmaceuticals.   He had a long and distinguished career at the University of Oxford, including a stint as Chairman and confounded its first spin-off – Oxford Molecular. He also helped set up the University’s technology transfer company, Oxford University Innovation.   He was one of the first to harness computer idle time to search for compounds that might be used to treat cancer and anthrax.   In 2001 he founded Oxford Drug Design (formerly InhibOx) and continues to serve as Chairman.

More information on the award can be found here :-

 https://www.sciencehistory.org/richard-j-bolte-sr-award-for-supporting-industries

 

News

News…

Some Sad News…

It is with great sadness that the MGMS has learned of the death of Dr Frank Blaney on Saturday 14th April 2018.

Frank was a founding member of the MGMS and remained intimately connected to it ever since. He served as Chair of the MGMS and was also responsible for the organisation of many successful conferences throughout his life. He was a long-standing member of the computational chemistry community and had a particularly strong interest in membrane proteins including GPCRs, ion channels and transporters. He also had an interest in using QM methods to understand cytochrome P450s. Following a long career at GSK, his interest and substantial expertise in GPCRs led to his becoming a consultant, working closely with Heptares Therapeutics. He was a fount of knowledge for computational chemistry and was a strong advocate for its use where he knew it could provide something useful for drug discovery.

He will be sorely missed by the entire computational chemistry community.

Phil Biggin, Chair of the MGMS.

Upcoming Meetings

• Our next MGMS conference, “Discrete models and formal verification in biology”, will be held on 29-31 August 2018, at Murray Edwards College, University of Cambridge.

A fundamental feature of biological systems is the scale and complexity of the underlying networks. To understand this biocomplexity it will require the adoption of novel tools and concepts from computer science that allow the construction and analysis of models using techniques derived from the field of formal verification.

This meeting will bring together systems biologists and computer scientists from a wide range of fields to discuss how to apply and develop these new approaches.

Registration and abstract submission are both now open through the above link.

 

Young Modellers’ Forum 2017 Prize Winners

Talk Prizes Poster Prizes
  • Adam Baskerville: 
    University of Sussex.
  • Hannah Bruce Macdonald:
    University of Southampton.
  • Nick Fowler:
    University of Manchester.
  • Marc Daemgen:
    University of Oxford.
  • Ricardo Parra-Cruz:
    University of Nottingham.

The programme and abstracts for YMF-2017 are available.

10th MGMS Silver Jubilee Award, 2017

The MGMS is delighted to award the 10th Silver Jubilee Prize to Dr David Glowacki. Dr Glowacki graduated from the University of Pennsylvania in 2003, but then moved to the UK, obtaining an MA from Manchester University in 2004 and a PhD in Physical Chemistry from the University of Leeds in 2008. He currently holds a Royal Society Research Fellowship at the University of Bristol and is a visiting scholar at Stanford University. Dr Glowacki’s work embraces both the sciences and the arts, exploring the interface between the two in terms of human perception; he has published in the fields of dynamics and non-equilibrium system simulations, but also scientific visualisation and digital aesthetics. The award recognises his ongoing, interdisciplinary work.

10th MGMS Silver Jubilee Award tankard – David Glowacki

MGMS Co-opted Committee Member, Prof. David Winkler, wins the ACS Division of Chemical Information Herman Skolnik Award

Prof. Dave Winkler, Monash Institute of Pharmaceutical Sciences (MIPS), Universities of Latrobe and Monash, Australia, has been selected to receive the 2017 Herman Skolnik Award, for his seminal contributions to chemical information in the development of optimally sparse, robust machine learning methods for QSAR and in leading the application of cheminformatics methods to biomaterials, nanomaterials, and regenerative medicine. The award recognizes outstanding contributions to and achievements in the theory and practice of chemical information science and related disciplines.

Further details on the nomination and Prof. David Winkler may be found on the ACS Division of Chemical Information web site.

The MGMS committee would like to pass on their warmest congratulations to Dave.