Announcements, Conferences, Meetings

Announcing “Computational Drug Design: A Tribute to Frank Blaney”

June 17-19 2020, The Queen’s University, Belfast, U.K.

The MGMS is pleased to announce our scientific meeting to honor the life and work of Dr Frank Blaney, a well-known computational chemist who worked for many years in the pharmaceutical industry. Frank was a pioneer within the world of molecular modelling, particularly with respect to Drug Discovery. Not only did he contribute greatly to promoting science within academia but also in advancing commercial sectors for Drug Discovery.  Frank was actively involved in the development of approaches to model membrane bound proteins such as GPCRs, ion channels and transporters, and the application of these approaches in drug discovery. Frank was a founding member of the Molecular Graphics and Modelling Society (MGMS), and over the years worked in a number of academic and commercial institutions including Oxford University, Queen’s University Belfast, as well as Beecham Pharmaceuticals, GSK and Heptares.

The intention of the organizers has been to assemble a world class group of scientists who will discuss their work at the forefront of efforts to apply computers in solving a broad range of problems in the biological sciences. The meeting will address the following research areas:

Quantum Calculations in Biology
Computational Methods in Drug Discovery
Multi-Scale Simulations
Systems Biology

Invited Speakers:

Prof William L. Jorgensen (Yale University)
Prof Harel Weinstein (Cornell University)
​Prof Marta Filizola (Icahn School of Medicine at Mount Sinai)
Prof Jon Essex (University of Southampton)
​Prof Rebecca Wade (University of Heidelberg)
Prof Nigel Richards (University of Cardiff)
Prof Christopher Rowley (Memorial University of Newfoundland)
Prof Daan Geerke (Vrije University of Amsterdam)
​Dr Georgia McGaughey (Vertex)
Dr Dahlia Weiss (Nurix)
​Dr Kirstie Bennett (SoseiHeptares)

In the interests of collegiality and scientific interaction, the number of participants will be limited to approximately 150 — so register early for what promises to be a significant event in exploring the use of computational methods at the interface of chemistry and biology!

Scientific Committee:

Tim Clark
Colin Edge
W. Graham Richards
Michelle Sahai
Ben Tehan
Irina Tikhonova

Announcements, Conferences

Announcing the AMMA MM2019 Conference

We are pleased to announce the Australasian chapter of the MGMS, AMMA (the Association of Molecular Modellers of Australasia), is organizing their premier conference on molecular modelling from December 5-8, 2019. It will be held on the beautiful resort island of Bintan (Indonesia), around an hour’s ferry ride from Singapore.

For more information, see

This is the first time that the MM conference is being hosted in Asia, and it will bring together an international audience at all stages of their careers. It will also feature the award lecture by the 2019 winner of the AMMA Medal. Themes of the conference will include:

  • Molecular dynamics simulations and quantum chemistry of biomolecules and materials
  • Free-energy calculations and enhanced sampling approaches
  • Multiscale and hierarchical modelling
  • Computer-aided drug design
  • Machine learning and AI in modelling and drug design
  • Quantum computing
  • Education in molecular modelling

There will be many opportunities for oral and poster presentations (~25 and ~100 slots, respectively). Contributions from students and early-career researchers are particularly welcome. Registration and abstract submission are now open, here. The closing date for early-bird registration is 15th September 2019.

For further information, please contact the local conference organizers, Peter Bond and Chandra Verma, at



Joint CCPBioSim/MGMS Conference on Modelling and Simulation for Synthetic Biology

Wednesday 04 September 2019 12:00 – Friday 06 September 2019 13:00
University of Bristol

The 7th annual meeting of CCP-BioSim is organised jointly with the Molecular Graphics and Modelling Society and will have the theme of Modelling and Simulation for Synthetic Biology.

The conference will showcase important advances in biomolecular modelling and simulation tools, technologies, interplay with experiment, and applications to biomolecular design and synthetic biology.

Registration now open

More details can be found using this link


Join us for the Eight Joint Sheffield Conference on Chemoinformatics

The Molecular Graphics and Modelling Society and the Chemical Structure Association Trust are organizing The Eighth Joint Sheffield Conference on Chemoinformatics (#shef2019), taking place at the University of Sheffield from the 17th to the 19th of June, 2019. This three-yearly international conference is very popular, has a great programme, and you can learn more here Peter reminded us that,

… the reduced registration rates apply until 29th April. We look forward to welcoming you to Sheffield in June.


MGMS Big Data Meeting a big success

The recent MGMS Big Ideas for Big Data in Drug Discovery Meeting took place at the School of Pharmacy, UCL in London, and was a big success. A big thank you to MGMS Member Dr Ewa Chudyk from Vertex Pharmaceuticals for organizing it; to Dr. Shozeb Haider for hosting us; and our many sponsors for helping to make it possible. Ewa will post an update soon: in the meantime, here is a picture of our Chair, Prof. Phil Biggin, advertising our new MGMS Early Career Workshop Initiative:

Prof. Phil Biggin, University of Oxford, & Chair of MGMS talks about the MGMS Early Career Workshop initiative.

YMF 2018 Winners

MGMS Young Modellers’ Forum 2018 was held at University of Greenwich on 30th November 2018.


  • Jonathan Shearer (Department of Chemistry/ University of Southampton)
  • Francesca Vianello (Department of Chemistry/ Imperial College London)
  • Timothy Burd (Department of Chemistry/ University of Oxford)


  • Joshua Carter (Nuffield Department of Medicine/ University of Oxford)
  • Silvia Amabilino (Department of Chemistry, University of Bristol & NovaData Solutions)


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.”