Uncovering activity cliff generators using distribution of SALI values
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| Natura: | Artículo científico |
| Lingua: | en |
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Universidad Nacional Autónoma de México
2018
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| _version_ | 1876486007253106688 |
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| author | José L. Medina-Franco |
| author_facet | José L. Medina-Franco |
| contents | Uncovering activity cliff generators using distribution of SALI values José L. Medina-Franco Karina Martinez-Mayorga Biología GRK6 Structure Activity cliff Activity Landscape Index consensus activity landscape Activity cliffs are defined as compounds with high structure similarity but large potency difference. Identification ofactivity cliffs have a significant impact in lead optimization in medicinal chemistry, and computational applicationssuch as the development of predictive models and the selection of queries for similarity searching. Therefore, theidentification of compounds highly associated with activity cliffs in a given data set i.e., ‘activity cliff generators’,is of major relevance. Herein, we report the identification of activity cliffs and structure-activity relationships of aset of 289 synthetic compounds tested in a G protein-coupled receptor kinase, GRK. To account for informationof multiple structure representations we used mean Structure-Activity Landscape Index (SALI). Structural fragmentsresponsible for the activity are discussed. 2018 artículo científico 1405-888X https://www.redalyc.org/articulo.oa?id=43253401002 https://www.redalyc.org/journal/432/43253401002/ https://www.redalyc.org/journal/432/43253401002/html/ https://www.redalyc.org/journal/432/43253401002/43253401002.epub https://www.redalyc.org/journal/432/43253401002/movil en http://www.redalyc.org/revista.oa?id=432 Tip Revista Especializada en Ciencias Químico-Biológicas application/pdf Universidad Nacional Autónoma de México Tip Revista Especializada en Ciencias Químico-Biológicas (México) Num.1 Vol.21 |
| format | Artículo científico |
| id | redalyc_43253401002 |
| institution | Redalyc |
| language | en |
| publishDate | 2018 |
| publisher | Universidad Nacional Autónoma de México |
| spellingShingle | Uncovering activity cliff generators using distribution of SALI values José L. Medina-Franco Biología GRK6 Structure Activity cliff Activity Landscape Index consensus activity landscape Uncovering activity cliff generators using distribution of SALI values José L. Medina-Franco Karina Martinez-Mayorga Biología GRK6 Structure Activity cliff Activity Landscape Index consensus activity landscape Activity cliffs are defined as compounds with high structure similarity but large potency difference. Identification ofactivity cliffs have a significant impact in lead optimization in medicinal chemistry, and computational applicationssuch as the development of predictive models and the selection of queries for similarity searching. Therefore, theidentification of compounds highly associated with activity cliffs in a given data set i.e., ‘activity cliff generators’,is of major relevance. Herein, we report the identification of activity cliffs and structure-activity relationships of aset of 289 synthetic compounds tested in a G protein-coupled receptor kinase, GRK. To account for informationof multiple structure representations we used mean Structure-Activity Landscape Index (SALI). Structural fragmentsresponsible for the activity are discussed. 2018 artículo científico 1405-888X https://www.redalyc.org/articulo.oa?id=43253401002 https://www.redalyc.org/journal/432/43253401002/ https://www.redalyc.org/journal/432/43253401002/html/ https://www.redalyc.org/journal/432/43253401002/43253401002.epub https://www.redalyc.org/journal/432/43253401002/movil en http://www.redalyc.org/revista.oa?id=432 Tip Revista Especializada en Ciencias Químico-Biológicas application/pdf Universidad Nacional Autónoma de México Tip Revista Especializada en Ciencias Químico-Biológicas (México) Num.1 Vol.21 |
| title | Uncovering activity cliff generators using distribution of SALI values |
| topic | Biología GRK6 Structure Activity cliff Activity Landscape Index consensus activity landscape |
| url | https://www.redalyc.org/articulo.oa?id=43253401002 https://www.redalyc.org/journal/432/43253401002/ https://www.redalyc.org/journal/432/43253401002/html/ https://www.redalyc.org/journal/432/43253401002/43253401002.epub https://www.redalyc.org/journal/432/43253401002/movil |