Výsledky vyhledávání - "Geoffrey M. Downs"

Autor: John M. Barnard, Geoffrey M. Downs

Publikováno v: WIREs Computational Molecular Science. 1:727-741

The chemical structure information in patents remains difficult to access, partly because it is frequently expressed in the form of Markush structures, which can encompass enormous numbers of individual compounds. Early search systems were based on c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::43580e0f6ffe74dc5d3021fbb2e542e8
https://doi.org/10.1002/wcms.41

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Identification of Diverse Database Subsets using Property-Based and Fragment-Based Molecular Descriptions

Autor: Michael H. Charlton, Geoffrey M. Downs, Peter Willett, Roger Lahana, John M. Barnard, John D. Holliday, Florence Casset, Mark Ashton, Dominique Gorse

Publikováno v: Quantitative Structure-Activity Relationships. 21:598-604

This paper reports a comparison of calculated molecular properties and of 2D fragment bit-strings when used for the selection of structurally diverse subsets of a file of 44295 compounds. MaxMin dissimilarity-based selection and k-means cluster-based

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fe08ed50a94993e2e680ff3d5574a4f4
https://doi.org/10.1002/qsar.200290002

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Descriptor‐Based Similarity Measures for Screening Chemical Databases

Autor: John M. Barnard, Peter Willett, Geoffrey M. Downs

Publikováno v: Virtual Screening for Bioactive Molecules

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d9c12c28c7446180bfec2bf957881ed4
https://doi.org/10.1002/9783527613083.ch4

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Chemical Similarity Searching

Autor: Geoffrey M. Downs, Peter Willett, John M. Barnard and

Publikováno v: Journal of Chemical Information and Computer Sciences. 38:983-996

This paper reviews the use of similarity searching in chemical databases. It begins by introducing the concept of similarity searching, differentiating it from the more common substructure searching, and then discusses the current generation of fragm

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::eb66af29975716e9c3bcfdcc55c4f533
https://doi.org/10.1021/ci9800211

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Automated Descriptor Selection and Hyperstructure Generation to Assist SAR Studies

Autor: Geoffrey M. Downs, Peter T. Walsh, G S Gill, Peter Willett

Publikováno v: SAR and QSAR in Environmental Research. 3:253-264

This paper summarises the results obtained from recent research at the University of Sheffield into the identification of topological pharmacophores and toxicophores. The published CASE and LOGANA methods were implemented, and several limitations rev

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7c92f60e4e432231169bd2c86b146777
https://doi.org/10.1080/10629369508050152

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