Spring 2016 Newsletter

Archived Newsletters

UK-QSAR Spring 2016

The UK-QSAR and ChemoInformatics Group

Welcome to the Spring 2016 UK-QSAR Newsletter!

*Please note that registration for our next meeting on 15-16th March will close on 29th February!!*

We now less than a month away from our first joint meeting with the Phys Chem Forum (PCF) at GSK in Stevenage.  This will be a 1.5-day event and will feature talks of interest to both groups.  Some further information is below and the agenda can be viewed online. A registration form is available for download from our website.  Once completed this should be emailed to

UK-QSAR meetings are often oversubscribed so do register early to avoid disappointment.  If you have registered already but can no longer attend PLEASE LET US KNOW so we can release your place.  Some suggested pre-meeting reading material is available should you wish to explore some of the upcoming topics in more detail ahead of the meeting.  Many thanks to GSK for hosting the meeting. The agenda covers topics ranging from novel targets and library design, through to predictive ADMET  and physchem property prediction.

An article from Nora Aptula of Unilever, below, outlines how UKQSAR meetings have evolved to try to engage scientists across a range of disciplines and backgrounds, with the upcoming joint meeting providing an ideal pitch to interest predictive ADMET researchers alongside those involved in other areas of research.

You’ll also find the regular articles on Jobs and Upcoming Meetings.

As ever, please send any feedback or suggestions you have for future newsletters to Susan Boyd at

Spring 2016 Meeting: Phys Chem Forum and UKQSAR – together at last

John Delaney, UKQSAR & Chemoinformatics Group Chairman

Syngenta, UK

We’re delighted to announce that the Phys Chem forum and UKQSAR group have allied to organize a joint meeting to be held at GSK Stevenage on the 15/16 March 2016. For those of you familiar with the usual format of a UKQSAR meeting, there are a couple of innovations. The whole meeting will stretch over a day and a half, with an evening meal and plenary speaker (Mike Hann from GSK). Participants will be able to choose to attend either the whole meeting or just the second full day on the 16th.

The two organisations have a number of striking similarities – both are run by a mix of industrial and academic members have a long history of organising regular free meetings and a strong emphasis on applying their science to developing more effective chemicals. The Phys Chem forum’s focus is on physical chemistry and ADME, both measurement and prediction while the UKQSAR group has more of an accent on computational modelling of biological processes. The boundaries, as is often the case in science, are quite blurry and this has allowed us to put together an exciting program that will hopefully appeal to both communities. Our sincere hope is that this event will help deepen our understanding of each others science and allow a cross-fertilisation of ideas.

UKQSAR & Chemoinformatics Meetings- Not just what it says on the tin!

Nora Aptula, Unilever

With our first joint UK-QSAR/PhysChem Forum meeting almost upon us, what better place to start to address a wider audience, reaching out beyond our traditional focus on pharma and crop protection R&D.

The fields of pharmacokinetics and toxicokinetics have made great progress since the introduction of the term ‘pharmacokinetics’ by F.H. Dost in 1953 [1, 2]. And of course, there are many areas of commonality in predictive PK/ADME/tox and traditional SAR modelling approaches. Moving forward, the role of predictive PK/ADMET seems well-placed to be at the forefront of many areas of R&D given new guidelines on safety legislation and risk assessment.

To characterise the kinetics of drugs and chemicals in silico, a mathematical model can be built that incorporates all of the concomitant processes of Absorption, Distribution, Metabolism and Excretion (ADME) in a holistic mechanistic model of the rates of changes of substance concentrations in plasma and tissues, called a physiologically-based biokinetic (PBBK) model [3] or (if related specifically to pharmacological exposure) physiologically-based pharmacokinetic (PBPK) model. If the model is to be used to predict chemical exposures relating to toxicity, then more recently the term physiologically-based toxicokinetic (PBTK) model has been coined and used [4].

ADME describes the disposition of a chemical within an organism. ADME studies have a long history and during the last decades they have brought many fundamental changes to the drug discovery and development processes. Economic reasons have motivated the development of in silico approaches for prediction of ADME properties. Although the progress in computational chemistry for ADME prediction was mainly driven by the pharmaceutical companies, the results archived in this endeavour have the potential to be useful for the assessment of human health safety of industrial chemicals and cosmetic ingredients.

PBPK modelling was initially developed in the pharmaceutical industry [5, 6], however there has also been some limited use of these approaches in the area of environmental risk assessment [7, 8]. The use of PBBK modelling in the general chemicals industry is not widespread and very few examples could be found in a general literature search. PBBK modelling is not used to discover new chemicals (e.g. surfactant) and it is not used to modify product formulations. PBTK modelling has been used to refine safety assessments, but in a limited way for volatiles to date [8].

The search terms “pharmacokinetics” and “toxicokinetics” in Scopus’s “article title, abstract, keywords” returns 264 472 and 11 303 hits, respectively. It is obvious that toxicokinetics is catching up with pharmacokinetics, thanks to the remarkable growth of computing technology and the interest from different industries and regulatory agencies in its use.

We feel that the areas of toxicokinetics and PBPK modelling are of utmost importance for the emerging pathways-based approaches to risk assessment [9, 10]. In order to share experiences from different scientific fields and encourage collaborative work we would like to invite scientist from different industrial sectors and academia to attend future UK-QSAR meetings and present their research on these important topics.


  1. Wagner, J.G. (1981) History of pharmacokinetics. Pharmacol. Ther. 12, 537.
  2. Webborn, P.J.H. (2014) The role of pharmacokinetic studies in drug discovery: Where are we now, how did we get here and where are we going? Fut. Med. Chem. 6(11), 1233.
  3. Clewell III, H.J., Andersen, M.E., Blaauboer, B.J. (2008) On the incorporation of chemical-specific information in risk assessment. Tox. Lett. 180(2), 100.
  4. Gajewska,, Worth, A., Urani, C., Briesen, H., Schramm. K.W. (2014) Application of physiologically-based toxicokinetic modelling in oral-to-dermal extrapolation of threshold doses of cosmetic ingredients. Tox. Lett. 227, 189.
  5. Jones, H.M., Dickins, M., Youdim, K., Gosset, J.R., Attkins, N.J., Hay, T.L., Gurrell, I.K., Logan, Y.R., Bungay, P.J., Jones, B.C., Gardner, I.B. (2012) Application of PBPK modelling in drug discovery and development at Pfizer. Xenobiotica 42(1), 94.
  6. McMullin, T.S. Drugs. In Reddy, M.B., Yanh, R.S.H., Clewell, H.J. III, Andersen, M.E., Eds. Physiologically based pharmacokinetic modelling: Science and application. Hoboken, N.J.: John Wiley & Sons; 2005, pp 273-296.
  7. Krishnan, K., Johansen, G. (2005) Physiologically-based pharmacokinetic and toxicokinetic models in cancer risk assessment. J. Environ. Sci. Health C. Environ. Carcinog. Ecotoxicol. Rev. 23(1), 31.
  8. Campbell, J.L. Jr, Clewell, R.A., Gentry, P.R., Andersen, M.E., Clewell, H.J. III (2012) Physiologically based pharmacokinetic/toxicokinetic modeling. Mol. Biol. 929, 439.
  10. Kleinstreuer, N.C., Sullivan, K.Allen, D., Edwards, S.Mendrick, D.L., Embry, M., Matheson, J., Rowlands, J.C., Munn, S., Maull, E., Casey, W. (2016) Adverse outcome pathways: From research to regulation scientific workshop report. Tox. Pharmacol., 76, 39.

Suggested Pre-Reading List for the Spring 2016 Meeting

Plenary Lecture: Moving beyond Molecular Obesity and the other addictions in drug discovery

Mike Hann (GSK)

  • Hann, M. M. Molecular obesity, potency and other addictions in drug discovery. MedChemComm (2011), 2(5), 349-355.
  • Hann MM, Keserü GM. Finding the sweet spot: the role of nature and nurture in medicinal chemistry. Nat Rev Drug Discov. 2012.11(5):355-65.
  • Gordon LJ, Allen M, Artursson P, Hann MM, Leavens BJ, Mateus A, Readshaw S, Valko K, Wayne GJ, West A. Direct Measurement of Intracellular Compound Concentration by RapidFire Mass Spectrometry Offers Insights into Cell Permeability. J Biomol Screen. 2015 Sep 3. pii: 1087057115604141. [Epub ahead of print]

Design of a Focussed CNS Screening Library at Takeda

David Livermore (Takeda)

  • Rankovic, J Med Chem, 2015, 58, 2584
  • T.T. Wager, R.Y. Chandasekaran, X. Hou, M.D. Troutman, P.R. Verhoest, A. Villalobos, Y. Will, ACS Chem. Neuroscience, 2010, 1, 420


Team Leader, Computational Chemistry, Evotec, Abingdon, Oxfordshire, UK

Technical Expert Chemoinformatics, Syngenta, Jealott’s Hill, Berks, UK

Scientist/Senior Scientist – Computational Chemistry, RedX, Macclesfield, UK

Computational Chemist, Drug Discovery Unit, Dundee University, Scotland, UK

Bioinformatics Scientist, Healx, Cambridge, UK

Postdoctoral Position in Computational Biomedicine, RWTH Aachen

Upcoming Meetings

The following meetings may be of interest to our readers:

5th SCI/RSC Symposium on Ion Channels as Therapeutic Targets, 14-15th March 2016, Wellcome Trust Cambridge, UK

Sir Paul Nurse – The Francis Crick Institute: tackling the world’s biggest health problems faster, 30th March 2016 (evening lecture), SCI London

SCI Kinase 2016: Next Generation Inhibitors, 16-17th May 2016, BioCity, Nottingham, UK

6th SCI/RSC Symposium on GPCRs in Medicinal Chemistry, 13-15th June 2016, Aptuit, Verona, Italy

7th Joint Sheffield Chemoinformatics Meeting, 4-6th July 2016, University of Sheffield

UK QSAR & Chemoinformatics Group Autumn 2016 Meeting, 19th October 2016, ICR Sutton

21st EuroQSAR Meeting, 4-8th September 2016, Verona, Italy