13 Mar 2012

Matt Grayson's paper "Mechanistic Insights into the BINOL-Derived Phosphoric Acid-Catalyzed Asymmetric Allylboration of Aldehydes" (DOI 10.1021/ja210200d) has been highlighted as a JACS beta Image Challenge. Try it today!

19 Feb 2012 - 19 May 2012

The book "Computational Approaches in Cheminformatics and Bioinformatics", edited by Dr. Rajarshi Guha and Dr. Andreas Bender, has been published by Wiley.

An excerpt from the publisher's website: "Computational Approaches in Cheminformatics and Bioinformatics explores for the first time the unique connection between cheminformatics and bioinformatics. This revolutionary resource demonstrates how integrating these two seemingly different disciplines allows one to computationally address discovery and identification of biological systems in relation to future development. Additionally, the book includes insights from experts from public (NIH), academic, and industrial sources (Novartis, Pfizer). Scientists will find this ground–breaking book essential to the advancement of drug discovery and the issue of chemical control and manipulation of such systems."

More information can be found at the following address:

19 Dec 2011 - 19 Mar 2012

The development of new products is associated with high attrition rates on the road from the idea to an optimized active ingredient candidate. The rapid development of new technologies in pharmaceutical research in recent years has meanwhile led to an explosive increase in data volumes. Dr. Andreas Bender, University of Cambridge, Great Britain, receives the "Bayer Early Excellence in Science Award" 2011 in the Category "Chemistry" for his detailed developments and research activities for the prediction of modes of action as well as adverse effects of drugs with in-silico methods. The prize carries a cash award of 10,000 EUR to be directed towards further research.

More information about the prize:

More information about Dr Andreas Bender's research:



30 Sep 2011 - 30 Nov 2011

 Drs. Peter Murray-Rust and Henry Rzepa are the joint recipients of the 2012
 Herman Skolnik Award presented by the ACS Division of Chemical Information
 (CINF). The award recognizes outstanding contributions to and achievements in
 the theory and practice of chemical information science and related disciplines.
 The prize consists of a $3,000 honorarium and a plaque. The winners will also be
 invited to present an award symposium at the Fall 2012 ACS National Meeting to
 be held in Philadelphia.
 Peter Murray-Rust and Henry Rzepa are recognized for their continued efforts to
 advance the field of chemical informatics, particularly in electronic and online
 forms, for opening standards to facilitate first-class science, and promoting
 new ways to collaborate and exchange chemical data. Through their efforts they
 have dramatically improved the ways in which molecular data are embedded in
 published scientific articles, preserving chemical identifiers and facilitating
 indexing and searching online. Their work has had a huge impact in the fields of
 chemical document analysis, chemistry on the Internet and in the orchestration
 of a viable strategy for making electronic chemistry information as widely
 accessible and usable as possible in our information age.
 Henry Rzepa and Peter Murray-Rust have been closely associated with chemistry on
 the Internet, and were the only two chemists at an early WWW conference held in
 CERN in 1994. From this they were involved in the use of XML and development of
 the Chemical Markup Language (CML). Other Internet-related projects lead by
 Henry include how a chemical journal might evolve to benefit from the Internet
 (the CLIC project, jointly with Cambridge, Leeds University and the RSC), an
 exploration of online chemical conferencing (the ECTOC series), the ChemWeb
 discussion forum, the Molecule-of-the-month columns, and co-organizing the first
 ever Internet-focused session at an ACS national meeting (in 1995) dedicated to
 the Internet and the Web, along with dedicated workshops in Washington DC, the
 UK and at Imperial College. In addition to his Internet-related activities,
 Peter has also overseen development of software including OSCAR1 for
 experimental data checking and its extension to OSCAR4 for chemical tagging and
 other chemical natural-language processing; OPSIN name to structure conversion
 (delivered as Open Source to the community); Chem4Word add-in; and CrystalEye
 online resource of crystal structure data from the Internet. Peter has also been
 very active in the principles and practice of Open Data, in chemistry and
 elsewhere, and he was one of the team that defined the Panton Principles
 (honored by the SPARC Innovator, 2010)

10 Jun 2011 - 31 Aug 2011

Connection Structure to Function:

From calculation to experiment and back again

A meeting in recognition of Andy (J.G.) Vinter

19th to 21st September 2011

Downing College, Cambridge

PDF flier

22 Feb 2011 - 22 Aug 2011

Andreas Bender, Lecturer for Molecular Informatics at the Department of
Chemistry, receives the shared Innovation Prize of the German Pharmaceutical and Chemical Societies (DPhG and GDCh) 2011.

The prize acknowledges outstanding scientific achievements in the areas of medicinal and pharmaceutical chemistry. In those fields Andreas particularly contributed to the chemogenomics analysis of compound bioactivity data and the prediction and understanding of adverse drug reactions. The prize will be awarded at the Frontiers in Medicinal Chemistry conference in Saarbruecken, Germany, in
March 2011.

More information about current research in Dr Bender's group can be found at and more information about the prize can be found (in German) at


19 Jan 2011 - 18 Jul 2011

The front cover of Organic & Biomolecular Chemistry, Issue 3, 2011 highlights:

How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals
L. Simon and J. M. Goodman Org. Biomol. Chem. 2011, 9, 689-700.
DOI: 10.1039/C0OB00477D

1 Jan 2011 - 31 Mar 2011

This paper is based on work by Llinas, Goodman and Glen in the Unilever Centre, funded by Pfizer as part of the Pfizer Institute in Cambridge, and formed the basis for a competition to predict aqueous solubility. Over 100 participants took part.

The results of the Challenge are reported here:

Findings of the Challenge To Predict Aqueous Solubility

J. Chem. Inf. Model., 2009, 49 (1), pp 1–5
Publication Date (Web): December 31, 2008 (Letter)
DOI: 10.1021/ci800436c
23 Nov 2010 - 17 Jan 2011

Visions of a Semantic Molecular Future
A Symposium to celebrate the Career of Peter Murray-Rust

17th January 2011

The Department of Chemistry, University of Cambridge
Lensfield Road, Cambridge

09:30 Introduction – Professor Robert Glen
09:45 Professor Sir Tom Blundell, University of Cambridge,
Department of Biochemistry
10:30 Dr Cameron Neylon, Rutherford Appleton Laboratory
11:15 Coffee
11:30 Professor Henry Rzepa, Imperial College London (overview)
12:15 Video Tribute from Professor Tony Hey, Corporate Vice President
of External Research at Microsoft and Talk by Alex Wade,
Principal Programme Manager, Microsoft Research
13:00 Lunch and Demos
14:15 Skype presentation by Dr John Wilbanks, Vice President, Science, Creative Commons
14:45 Dr Dan Zaharevitz, National Cancer Insitute/NIH, Bethseda
15:30 Professor Douglas Kell, Chief Executive, BBSRC
16:15 Tea
16:30 Professor Peter Murray-Rust
17:00 Close – Professor Robert Glen, followed by a Reception

Please register here, or contact Susan Begg( for further information.