paper world still play in today’s electronic environment. Real and potential
changes concerning e-journals, e-books, and databases, are driven by
opportunities provided by technology, and by changed user perception and
behaviour. Compared to other sciences, however, the present system of
chemical literature and its major players (such as abstraction services) are
rather conservative, and dominated by commercial interests.
After lunch in the Chemistry Centre (during which time Prof. David Phillips,
the new RSC President, welcomed guests), the sessions continued with
Diana Leitch as chairman.
Dr
Phil
McHale
(Executive
Director,
Enterprise
Information,
CambridgeSoft Corporation, USA); Chemical Structures
Representations of chemical structures, whether hand-drawn on a napkin,
displayed on a screen or printed in a journal or patent, provide a lingua
franca for chemists, and the language of chemical structures has evolved to
keep pace with our increasing understanding of the nature of bonds and the
spatial arrangements of atoms within molecules. Some early dialects such as
linear formulae only conveyed partial information, and the apparently
complete descriptions afforded by linear notations were reserved for the
cognoscenti and spoken by very few practising chemists. The talk surveyed
this evolution in handling structures and illustrated how parallel
developments in structural representation, technology (graphics terminals),
and informatics (connection tables) have made handling chemical structures
a commonplace activity, and have increased the roles which structures can
play in chemistry-related endeavours.
Dr Helen Cooke (R&D IT, GlaxoSmithKline, Philadelphia); Databases
Chemists think and communicate structures, and chemists’ information
requirements are mostly compound, structure and reaction centric. The
ability to search information sources (printed and electronic) by structure has
been the focus of chemical information, and has differentiated chemical
information systems from those for other disciplines. This has brought
specific challenges regarding the electronic storage and retrieval of chemical
information, necessitating many innovations to develop solutions. Chemical
structure-based databases have been essential tools to enable chemists to find
information for over thirty years. This talk presented a brief history of their
development, including an overview of the drivers (e.g. the literature
explosion, the need for timely information in the pharmaceutical and
chemical industries), precursors (e.g. punched cards), and enablers (e.g.
advances in telecommunications, development of codes to enable storage of
structures by computers). Landmarks in the development and evolution of
chemical structure databases from the 1970sto the early 2000s were
-29-
highlighted. The presenter’s own experiences as a chemical information
specialist were included throughout, with reflections on the changing role of
librarians and information scientists, the evolving search experience, and the
re-empowerment of end-user searchers.
Professor Alexander Lawson (Director of R&D, Elsevier Properties SA,
Neuchâtel); Data: The Record of What we Think we Know, and Why
The history of data collections in chemistry has been strongly influenced not
only by the need for standardization of definitions of terms, but also by two
further time-dependent factors: the evolution of data to information (and
ultimately knowledge), and the practical needs of the user community. The
talk discussed these trends with respect to the continuous development of
major databases in the core areas of organic and inorganic chemistry.
Professor Peter Willett (Information School, University of Sheffield);
Chemoinformatics: Historical Development of Database Methods
The term ‘chemoinformatics’ only started to be used at the end of the last
century, but many of its constituent techniques have been studied for many
years. This talk provided an historical overview of its development since its
genesis in studies of methods for searching databases and predicting
biological properties that took place in the late Fifties and early Sixties (1,
2). It focused on the former methods, with only passing mention of the
concurrent development of QSAR and modelling techniques. The following
areas were mentioned: substructure and similarity searching in files of 2D
chemical structures; the representation and searching of chemical reactions
and of the generic structures that characterise many chemical patents;
computer-aided synthesis design as an example of an artificial intelligence
application in chemoinformatics; the searching of pharmacophoric patterns
in databases of 3D chemical structures; protein-ligand docking; and more
recent studies of molecular diversity and drug-likeness. Current key areas of
research include the prediction of the ADME and toxicity properties of
molecules, and studies of a range of methods for virtual screening.
W. L. Chen, “Chemoinformatics: past, present and future,” Journal of
Chemical Information and Modeling, 2006,
46,
2230-2255.
P. Willett, “From chemical documentation to chemoinformatics: fifty years
of chemical information science,” Journal of Information Science, 2008, 34,
477-499.
Professor Robert Glen (Unilever Centre for Molecular Science Informatics,
University of Cambridge); Chemical Information: The Future
William Gibson said “The future is here. It's just not widely distributed yet.”
The means to make all of chemical knowledge available on demand is surely
-30-