1、A bibliometric analysis of chemoinformatics,Presented at the 233rd National Meeting of the American Chemical Society, Chicago, 25th March 2007Peter Willett, University of Sheffield, UK,Overview of talk,Bibliometrics Chemoinformatics Growth of the subject Subject coverage Key journals Author producti
2、vity Yvonne Martins contribution,Bibliometrics: what is it?,Bibliometrics is: “The application of mathematical and statistical methods to books and other media” (A. Pritchard (1969), Statistical bibliography or bibliometrics?, J. Docum., Vol. 25, pp. 348-349) “The study, or measurement, of texts and
3、 information” (Wikipedia) See also: Webometrics “The study of the quantitative aspects of the construction and use of information resources, structures and technologies on the Web drawing on bibliometric and informetric approaches“ (L. Bjrneborn and P. Ingwersen (2004), Toward a basic framework for
4、webometrics. J. Amer. Soc. Inf. Sci. Technol., Vol. 55, pp. 1216-1227) Cybermetrics, informetrics, scientometrics,Bibliometrics: subjects of study,Bibliometric distributions Highly skewed frequency distributions (Bradford, Lotka, Zipf) and their implications Citation analysis Analysis of individuals
5、, institutions and journals Use as performance indicators for the evaluation of research Philosophy of science Subject coverage Academic collaborations Now extension to linkages between Web sites Sitations, cf citations,From chemical documentation to chemoinformatics,Chemistry is an information-rich
6、 discipline Chemisches Journal (1778); Chemical Abstracts (1907) Chemical Titles (1961); Morgan and Sussenguth algorithms (1965) But chemoinformatics a new arrival M. Hann and R. Green (1999), Chemoinformatics - a new name for an old problem?, Curr. Opin. Chem. Biol., Vol. 3, pp. 379-383 “The use of
7、 information technology and management has become a critical part of the drug discovery process. Chemoinformatics is the mixing of those information resources to transform data into information and information into knowledge for the intended purpose of making better decisions faster in the area of d
8、rug lead identification and optimization” F.K. Brown (1998), Chemoinformatics: What is it and how does it impact drug discovery?, Ann. Reports Med. Chem., Vol. 33, pp. 375-384 Take 1998 as the starting point for the bibliometric analyses,Bibliometric studies in chemoinformatics,Onodera (2001) Analys
9、is of the subject coverage of Journal of Chemical Information and Computer Sciences Redman et al. (2001) Applications of the Cambridge Structural Database Bishop et al. (2003) Citations to Sheffield chemoinformatics research Warr (2005) Most cited papers in Journal of Chemical Information and Comput
10、er Sciences Behrens and Luksch (2006) Contents of the Inorganic Crystal Structure Database,Data sources for bibliometric research,Web of Knowledge (WOK) Long established as the data source for bibliometric analyses Recent addition of analysis tools (Analyse Results and Citation Reports) Probably sti
11、ll the most comprehensive New sources Google Google Scholar restricted to the scholarly literature Scopus New service from Elsevier, offering similar facilities to WOK,What shall we call it?,Google postings from http:/ search of the title, keyword and abstract fields for: chemoinformatics OR cheminf
12、ormatics OR “chemical informatics” This search retrieved 197 records for the period 1998-2006 in 87 different sources Of these, Journal of Chemical Information and Modeling (and its predecessor) is clearly the core journal,Most frequently occurring sources,Inter-journal relationships,L. Leydesdorff
13、(2007), “Visualization of the citation impact environment of scientific journals“, J. Amer. Soc. Inf. Sci. Technol., Vol. 58, pp. 25-38. Analysis of 2003-04 WOK data to identify journals that provide = 1% of the citations to/from a given journal For Journal of Chemical Information and Computer Scien
14、ces 14 other “to” journals but only 5 other “from” journals Emerging, multi-disciplinary nature of the field means that a wide range of sources is used,Author productivity: I,Analysis of the authors of all articles published 1998-2006 in: Bioinformatics, Combinatorial Chemistry and High-Throughput S
15、creening and Journal of Biomolecular Screening Journal of Chemical Information and Modeling, Journal of Computer-Aided Molecular Design, Molecular Diversity and QSAR & Combinatorial Science Journal of Molecular Graphics and Modelling, Journal of Molecular Modeling and SAR and QSAR in Environmental R
16、esearch Identification of the 20 most productive authors for each of these journals in 1998-2006,Author productivity: II,Productive authors in the first group of journals did not publish frequently in the other two groups of journals, but fair degree of overlap between the journals in the other two
17、groups There are two authors in the top-20 for four journals, one author in the top-20 for three journals and 12 authors in the top-20 for two journals Eight of the top-20 authors in Journal of Chemical Information and Computer Sciences are also top-20 authors in other journals Main degrees of overl
18、ap between Journal of Chemical Information and Modeling and Journal of Computer-Aided Molecular Design QSAR & Combinatorial Science and SAR and QSAR in Environmental Research,Overlap in “top-20” authors,The core literature,A basic principle of bibliometrics is that citation corresponds to use, i.e.,
19、 frequently cited papers are the most scientifically valuable NB the many exceptions “Classic” citations Critical citations Self-citation and close collaborators Journal Impact Factor games but generally a valid assumption Analysis of citations to 4411 articles in seven chemoinformatics journals for
20、 1998-2006 attracted a total of 35,228 citations,Most-cited papers: I,Most-cited papers: II,Certain types of article strongly represented in the top-30 positions Software descriptions (9) Reviews (4) Drug-likeness (4) Binding energies (4) The first of these article-types might be thought of as the f
21、ields “classic” citations (cf Journal of Chemical Information and Computer Sciences two most-cited articles),Institutional productivity,The following institutions all provide at least 1% of the papers in the seven journals National Institute of Chemistry, Ljubljana, University of Erlangen-Nurnberg,
22、University of Sheffield, University of Minnesota, Environmental Protection Agency, Russian Academy of Sciences, Liverpool John Moores University, Pennsylvania State University, Chinese Academy of Sciences and the University of Cambridge Of top-50 institutions, Tripos (no. 27) and Pfizer (no. 36) are
23、 for-profit organisations,National productivity: the ten countries providing the most articles in the seven journals,Yvonne Martins contribution,Since starting her career in 1958 as a Research Assistant at Abbott Laboratories she has produced: One authored and six edited books 39 book chapters Seven
24、 patents 22 review articles and 60 refereed articles References to 73 of the articles in WOK, with =2 articles in J. Med. Chem. (28), J. Pharm. Sci. (7), Perspect. Drug Discov. Design (7), J. Comput.-Aid. Mol. Design (5) and J. Chem. Inf. Model. (3) Also three references on optical microscopy by a (
25、presumed) namesake,Citation analysis,A total of 2714 citations to these 73 publications (plus a few more to conference abstracts)The notable difference between the mean (37.2) and median (13) numbers of citations mean that some of her publications have been very influentialEight (and counting) have
26、more than 100 citations,Most-cited papers,Brown and Martin (1996),The 321 citations are in 80 journals, with some frequent (=10) J. Chem. Inf. Model. (109), J. Med. Chem. (24), J. Comput.-Aid. Mol. Design (15), J. Mol. Graph. Model. (15), Perspect. Drug. Discov. Design (13), Comb. Chem. High-Through
27、. Screen. (11) and Drug Discov. Today (11) Wide range of disciplines with singleton-sources including Advances in Informatics, Canadian Journal of Physiology and Pharmacology, Grid Computing in the Life Sciences, IBM Journal of Research and Development, Journal of Immunology, Mathematics of Operatio
28、ns Research, and Technometrics,Muegge and Martin (1999),The 256 citations are in 76 journals, with some frequent (=5) J. Med. Chem. (69), J. Chem. Inf. Model. (19), J. Comput.-Aid. Mol. Design (19), Proteins (13), J. Mol. Graph. Model. (9), J. Comput. Chem. (7), Bioorg. Med. Chem. (7), Bioorg. Med.
29、Chem. Lett. (6), Curr. Med. Chem. (6), J. Mol. Biol. (5) Slightly more focused range of disciplines with singleton-sources including Biomaterials, FEBS Letters, International Journal of Quantum Chemistry, Journal of Biomedical Materials Research, Nucleic Acids Research, Oncology Reports, Organometal
30、lic Chemistry, and Protein Simulations,Martin et al. (1993),The 223 citations are in 75 journals, with some frequent (=5) J. Med. Chem. (38), J. Comput.-Aid. Mol. Design (35), J. Chem. Inf. Model. (25), Perspect. Drug. Discov. Design (11), Acta Chim. Sinica (7), Bioorg. Med. Chem. (5), Mol. Pharm. (
31、5) Wide range of disciplines with singleton-sources including Algorithmica, Computational Geometry, Cytochrome P450, European Journal of Operational Research, IEEE Transactions on Pattern Analysis and Machine Intelligence, Letters in Peptide Science, Machine Learning, and Trends in Cardiovascular Me
32、dicine,Conclusions,Most academics are interested in their personal citation counts and in the impact factors for their favourite journals Bibliometrics has more general applications Subject coverage Key players and articles Relationships between journals Recent developments facilitate the carrying-out of such analyses,
