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.
- 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.
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.
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.
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