Wendy A. Warr
23 Papers
80 Citations
Wendy A. Warr is an academic researcher. The author has contributed to research in topics: Citation & Data sharing. The author has an hindex of 6, co-authored 20 publications.
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Papers
Scientific workflow systems: Pipeline Pilot and KNIME.
TL;DR: This short article will concentrate only on cheminformatics applications and the workflow tools most commonly used in chemin formatics, namely Pipeline Pilot and KNIME.
ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)
TL;DR: The ChEMBL group’s research focuses on mapping the interactions and functional effects of small molecules binding to their macromolecular targets, and builds and maintains a series of large-scale drug discovery databases, known collectively as Ch EMBL.
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Fragment-based drug discovery.
TL;DR: Two concepts underlie the appeal of fragment-based drug discovery (FBDD): first, chemical space can be more efficiently probed by screening collections of small fragments rather than libraries of larger molecules, and second, the binding efficiency per atom is at least as high as for larger hit molecules.
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Exploration of Ultralarge Compound Collections for Drug Discovery
TL;DR: In this paper , the authors present examples of chemical libraries and spaces and the means used to construct them, and discuss new technologies for searching huge libraries and for searching combinatorially in chemical space.
103
Tautomerism in chemical information management systems
TL;DR: The approaches taken by 27 different software vendors and database producers are compared and it is hoped that this comparison will act as a discussion document that could ultimately improve databases and software for researchers in the future.
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