Chemistry

published or submitted for publicatio

Bibliometric studies on single journals: a review

This paper covers a total of 82 bibliometric studies on single journals (62 studies cover unique titles) published between 1998 and 2008 grouped into the following fields; Arts, Humanities and Social Sciences (12 items); Medical and Health Sciences (19 items); Sciences and Technology (30 items) and Library and Information Sciences (21 items). Under each field the studies are described in accordance to their geographical location in the following order, United Kingdom, United States and Americana, Europe, Asia (India, Africa and Malaysia). For each study, elements described are (a) the journal’s publication characteristics and indexation information; (b) the objectives; (c) the sampling and bibliometric measures used; and (d) the results observed. A list of journal titles studied is appended. The results show that (a)bibliometric studies cover journals in various fields; (b) there are several revisits of some journals which are considered important; (c) Asian and African contributions is high (41.4 of total studies; 43.5 covering unique titles), United States (30.4 of total; 31.0 on unique titles), Europe (18.2 of total and 14.5 on unique titles) and the United Kingdom (10 of total and 11 on unique titles); (d) a high number of bibliometrists are Indians and as such coverage of Indian journals is high (28 of total studies; 30.6 of unique titles); and (e) the quality of the journals and their importance either nationally or internationally are inferred from their indexation status

A bibliometric analysis of the Journal of Molecular Graphics and Modelling

This paper reviews the articles published in Volumes 2-24 of the Journal of Molecular Graphics and Modelling (formerly the Journal of Molecular Graphics), focusing on the changes that have occurred in the subject over the years, and on the most productive and most cited authors and institutions. The most cited papers are those describing systems or algorithms, but the proportion of these types of article is decreasing as more applications of molecular graphics and molecular modelling are reported

The Journal of Computer-Aided Molecular Design: a bibliometric note

Summarizes the articles in, and the citations to, volumes 2-24 of the Journal of Computer-Aided Molecular Design. The citations to the journal come from almost 2000 different sources that span a very wide range of academic subjects, with the most heavily cited articles being descriptions of software systems and of computational methods

Special Libraries, February 1978

Volume 69, Issue 2https://scholarworks.sjsu.edu/sla_sl_1978/1001/thumbnail.jp

Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences

Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the European Commission press release are particularly notable. It has long been accepted that building research on the foundations laid by other scientists is both effective and efficient. Regrettably, some disciplines, chemistry being one, have been slow to recognise the value of sharing and have thus been reluctant to curate their data and information in preparation for exchanging it. The very significant increases in both the volume and the complexity of the datasets produced has encouraged the expansion of e-Research, and stimulated the development of methodologies for managing, organising, and analysing "big data". We review the evolution of cheminformatics, the amalgam of chemistry, computer science, and information technology, and assess the wider e-Science and e-Research perspective. Chemical information does matter, as do matters of communicating data and collaborating with data. For chemistry, unique identifiers, structure representations, and property descriptors are essential to the activities of sharing and exchange. Open science entails the sharing of more than mere facts: for example, the publication of negative outcomes can facilitate better understanding of which synthetic routes to choose, an aspiration of the Dial-a-Molecule Grand Challenge. The protagonists of open notebook science go even further and exchange their thoughts and plans. We consider the concepts of preservation, curation, provenance, discovery, and access in the context of the research lifecycle, and then focus on the role of metadata, particularly the ontologies on which the emerging chemical Semantic Web will depend. Among our conclusions, we present our choice of the "grand challenges" for the preservation and sharing of chemical information

Special Libraries, February 1966

Volume 57, Issue 2https://scholarworks.sjsu.edu/sla_sl_1966/1001/thumbnail.jp

Graph theoretic methods for the analysis of structural relationships in biological macromolecules

Subgraph isomorphism and maximum common subgraph isomorphism algorithms from graph theory provide an effective and an efficient way of identifying structural relationships between biological macromolecules. They thus provide a natural complement to the pattern matching algorithms that are used in bioinformatics to identify sequence relationships. Examples are provided of the use of graph theory to analyze proteins for which three-dimensional crystallographic or NMR structures are available, focusing on the use of the Bron-Kerbosch clique detection algorithm to identify common folding motifs and of the Ullmann subgraph isomorphism algorithm to identify patterns of amino acid residues. Our methods are also applicable to other types of biological macromolecule, such as carbohydrate and nucleic acid structures