Wendy A. Warr

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There are many examples of scientific workflow systems [1, 2]; in this short article I will concentrate only on cheminformatics applications and the workflow tools most commonly used in cheminformatics, namely Pipeline Pilot [3] and KNIME [4]. Workflow solutions have been used for years in bioinformatics and other sciences, and some also have applications(More)
This is the era of social networking, collective intelligence, participation, collaborative creation, and borderless distribution. Every day we are bombarded with more publicity about collaborative environments, news feeds, blogs, wikis, podcasting, webcasting, folksonomies, social bookmarking, social citations, collaborative filtering, recommender systems,(More)
This introductory chapter gives a brief overview of the history of cheminformatics, and then summarizes some recent trends in computing, cultures, open systems, chemical structure representation, docking, de novo design, fragment-based drug design, molecular similarity, quantitative structure-activity relationships (QSAR), metabolite prediction, the use of(More)
Tautomerism has an impact on many of the processes in chemical information management systems including novelty checking during registration into chemical structure databases; storage of structures; exact and substructure searching in chemical structure databases; and depiction of structures retrieved by a search. The approaches taken by 27 different(More)
This article is the text for a pedagogical lecture to be given at the Strasbourg Summer School in Chemoinformatics in June 2104. It covers a very wide range of reaction topics including structure and reaction representation, reaction centers, atom-to-atom mapping, reaction retrieval systems, computer-aided synthesis design, retrosynthesis, reaction(More)
Combinatorial chemistry is no longer viewed as a speculative technique for R&D in the pharmaceutical and agrochemical industries but has become an established important technology. High throughput screening and combinatorial chemistry are altering the character of discovery research. This paper introduces the principles of design and synthesis of small(More)
A preprint is a research article made publicly available prior to formal publication. A preprint server is a freely available archive and distribution medium for preprints, allowing rapid dissemination and use of multimedia and supporting files. Electronic eprints have been widely adopted in certain fields (notably high energy physics), but, until recently,(More)