Winter 2016 Newsletter

Winter 2016 Newsletter

Welcome to the Winter 2016 Newsletter from CompChem Solutions Limited.

It might feel a bit like spring outside, but the year is yet young!  In our latest newsletter we look forward to the upcoming inaugural UK-QSAR/PhysChem Forum joint meeting which takes place next month and we describe some of the new products and products suites recently announced by CCDC to mark the 50th anniversary of the CSD,  As ever, do check out our listings of some upcoming events and jobs which may be of interest to our readers as well as our In Brief section for a brief round-up of news items from CompChem Solutions.

 In Brief

  • We’re looking forward to the UK-QSAR and Chemoinformatics Meeting/PhysChem Forum on 15-16th March at Stevenage.
  • Have a gap in your available resource?  We can offer interim staff across both computational chemistry and computational biology. Contact us for more information.
  • CompChem Solutions are delighted to announce the renewal of our collaborations with Cresset, CCG and CCDC which will provide us with continued access to their software tools.


The First Joint UK-QSAR Group & PhysChem Forum Meeting is Ready to Spring into Action!   qsar-logo

Susan Boyd, UK-QSAR & Chemoinformatics Group Committee Member & Newsletter Editor

In a departure from the usual UK-QSAR & Chemoinformatics Group Meeting format, the upcoming Spring 2016 meeting will be a foray into new territory, as the group will stage its first joint meeting with the PhysChem Forum.  The meeting will be hosted by GSK Stevenage over 15-16th March, with an optional Symposium Dinner on the evening of 15th.

Whilst the PhysChem Forum’s focus has been on physical chemistry and ADME, the UK-QSAR group has traditionally placed more emphasis on computational modelling of biological processes, but both organisations have a legacy of hosting regular free-to-attend meetings for their respective communities, focussing on the science which enables development of more effective compounds. The organisers’ hope is that this event will help deepen the understanding of each other’s science and allow cross-fertilisation of ideas. As the biotech/pharma/crop protection community’s modelling focus has broadened in recent times to encompass wider aspects of bioactive compound design, from bioinformatics through to QSPR and predictive ADMET, this joint meeting seems well placed to serve up a menu of thought-provoking talks of interest to both groups.

More information and registration information is available via the UK-QSAR group’s website, but do sign up quickly if you’d like to go as registration closes on 29th February.



CSD-System 2016:  The CSD’s 50th Birthday Present – to us!CCDC-logo

Susan M Boyd, CompChem Solutions Ltd

The Cambridge Structural Database (CSD) from CCDC celebrated its 50th birthday in 2015.  To mark the occasion, the CCDC scientists have been working away, devising a brand new format for their range of products – and have just released the new CSD-System 2016 to the community.  This new delivery of their products represents the most fundamental change in the front-end to their tools since the CSD first appeared in digital format.  The idea behind the move is to present different suites of products through a common interface – and almost as importantly, through a common licencing system – to facilitate ease-of-use, communication and presentation of results across different user communities.

Four new product suites are now on offer:  CSD-Enterprise (available to all academic users and eligible commercial users) which includes CCDC’s full range of applications; CSD-System, which covers the CSD and related analysis tools; CSD-Discovery which includes CCDC’s applications which are relevant to discovery chemistry; and CSD-Materials which includes applications relevant to materials science/crystalline form studies.

In addition to the tools many of us who work in drug discovery are familiar with, such as the CSD, GOLD, IsoStar, SuperStar and Relibase+, the new release also offers a new conformation generator which has been parameterised based on crystallographic geometrical data from the CSD, and a new ligand overlay application which uses the CSD data to help identify common binding modes, interactions and geometries of structurally diverse ligands. Both of these new applications should prove useful tools for ligand-based approaches such as pharmacophore modelling, as well as helping to determine the likely experimental conformation of ligand structures – without the need to rely on the empirically derived estimations inherent in forcefield-based calculations.

csd-discovery1 csd-discovery2

New tools: Flexibly align diverse structures (left), generate ensemble of experimentally-parameterised conformers (right).

More information on accessing the new tools can be obtained from CCDC.



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

CCG Workshop on SBDD, 30th March 2016, Cambridge, UK (free to attend, but registration needed)

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

Cresset European User Group Meeting, 16th June 2016, Cambridge, UK (free to attend but registration needed)

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



Some current jobs being advertised…….

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

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

Developer in Chemoinformatics, Scitegrity, Sandwich, Kent, UK

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

Computational ADME Scientist, AstraZeneca, Cambridge UK , Molndal or Waltham

Bioinformatics Scientist, Healx, Cambridge, UK

Postdoctoral Position in Computational Biomedicine, RWTH Aachen











Autumn 2015 Newsletter

Autumn 2015 Newsletter

Welcome to the Autumn 2015 Newsletter from CompChem Solutions Limited.

In our autumnal edition we feature a personal perspective on the recent SCI/RSC Medicinal Chemistry Symposium, including an article from Al Dossetter of MedChemica Ltd on their collaborative approach to matched molecular pairs analysis and predictive ADMET which he presented on at the symposium.   With the recent press focus on artificial intelligence and robots potentially replacing humans in the foreseeable future, we take a look at how this might affect us in drug discovery.  With the increasing interest in computational biology across the sector, CCG have contributed an article highlighting how computational approaches can assist in the discovery of biologics, and describe an upcoming (free) course they are offering on this aspect of modelling.   Do check out some upcoming events and jobs which may be of interest to our readers as well as our In Brief section for a brief round-up of news items from CompChem Solutions.

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Spring 2015 Newsletter

Spring 2015 Newsletter

Welcome to the Spring 2015 Newsletter from CompChem Solutions Limited.

In this edition we focus on the emergence of epigenetics as a key area of research for many therapeutic endpoints and describe some of our fixed-fee services for epigenetics research, and there is a brief review of the recent Spring Meeting of the UK QSAR and Chemoinformatics Group in Leeds.  And of course, we cover some upcoming events and jobs which may be of interest to our readers.  Our new In Brief section is a short round-up of news items from CompChem Solutions.
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Winter 2015 Newsletter

Welcome to the Winter 2015 Newsletter from CompChem Solutions Limited.

In this edition we suggest why hiring interim staff may be more useful to your business than you might think, we unveil our new training course offering, and we describe some innovative new software from Optibrium.  The Spring Meeting of the UK QSAR and Chemoinformatics Group is approaching fast, and it should be a good one.  Lastly we do our usual round up of events and jobs.
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Autumn 2014 Newsletter

Welcome to the Autumn 2014 Newsletter from CompChem Solutions.

In this edition we shine a light on how changes to the funding landscape have presented new opportunities to fund early stage research, we present our Autumn Special Offer, and highlight new publications from CompChem Solutions.  We also report on how our new interim services have seen much interest and continue to grow, and we welcome two new associates.  Last but not least we do a round up of events and jobs.

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