Putting molecular similarity into context: asymmetric indices for field-based similarity measures
Abstract Some of the most widely used indices in molecular similarity searching are intrinsically symmetric in nature, meaning that each molecule under comparison contributes equally to the similarity index. For example, the Carbó and the Hodgkin–Richards similarity indices are respectively, related...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Mestres, Jordi [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2005 |
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| Schlagwörter: |
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| Anmerkung: |
© Springer Science+Business Media Inc 2005 |
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| Übergeordnetes Werk: |
Enthalten in: Journal of mathematical chemistry - Springer Netherlands, 1987, 39(2005), 1 vom: 18. Nov., Seite 107-118 |
|---|---|
| Übergeordnetes Werk: |
volume:39 ; year:2005 ; number:1 ; day:18 ; month:11 ; pages:107-118 |
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| DOI / URN: |
10.1007/s10910-005-9007-3 |
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| 520 | |a Abstract Some of the most widely used indices in molecular similarity searching are intrinsically symmetric in nature, meaning that each molecule under comparison contributes equally to the similarity index. For example, the Carbó and the Hodgkin–Richards similarity indices are respectively, related to the geometric and arithmetic averages of the molecular self-similarities. This work introduces the asymmetric forms of an entire family of field-based molecular similarity indices. By incorporating a weighted contribution of each molecule into the similarity index, the newly obtained asymmetric forms allow for measuring and modulating the similarity of one molecule in the context of another and thus have the potential of alleviating the size dependency often observed in chemical similarity searching | ||
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10.1007/s10910-005-9007-3 doi (DE-627)OLC2060407435 (DE-He213)s10910-005-9007-3-p DE-627 ger DE-627 rakwb eng 510 540 VZ Mestres, Jordi verfasserin aut Putting molecular similarity into context: asymmetric indices for field-based similarity measures 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media Inc 2005 Abstract Some of the most widely used indices in molecular similarity searching are intrinsically symmetric in nature, meaning that each molecule under comparison contributes equally to the similarity index. For example, the Carbó and the Hodgkin–Richards similarity indices are respectively, related to the geometric and arithmetic averages of the molecular self-similarities. This work introduces the asymmetric forms of an entire family of field-based molecular similarity indices. By incorporating a weighted contribution of each molecule into the similarity index, the newly obtained asymmetric forms allow for measuring and modulating the similarity of one molecule in the context of another and thus have the potential of alleviating the size dependency often observed in chemical similarity searching asymmetric similarity molecular fields similarity searching virtual screening Maggiora, Gerald M. aut Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 39(2005), 1 vom: 18. Nov., Seite 107-118 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:39 year:2005 number:1 day:18 month:11 pages:107-118 https://doi.org/10.1007/s10910-005-9007-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_2409 GBV_ILN_4012 AR 39 2005 1 18 11 107-118 |
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10.1007/s10910-005-9007-3 doi (DE-627)OLC2060407435 (DE-He213)s10910-005-9007-3-p DE-627 ger DE-627 rakwb eng 510 540 VZ Mestres, Jordi verfasserin aut Putting molecular similarity into context: asymmetric indices for field-based similarity measures 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media Inc 2005 Abstract Some of the most widely used indices in molecular similarity searching are intrinsically symmetric in nature, meaning that each molecule under comparison contributes equally to the similarity index. For example, the Carbó and the Hodgkin–Richards similarity indices are respectively, related to the geometric and arithmetic averages of the molecular self-similarities. This work introduces the asymmetric forms of an entire family of field-based molecular similarity indices. By incorporating a weighted contribution of each molecule into the similarity index, the newly obtained asymmetric forms allow for measuring and modulating the similarity of one molecule in the context of another and thus have the potential of alleviating the size dependency often observed in chemical similarity searching asymmetric similarity molecular fields similarity searching virtual screening Maggiora, Gerald M. aut Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 39(2005), 1 vom: 18. Nov., Seite 107-118 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:39 year:2005 number:1 day:18 month:11 pages:107-118 https://doi.org/10.1007/s10910-005-9007-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_2409 GBV_ILN_4012 AR 39 2005 1 18 11 107-118 |
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10.1007/s10910-005-9007-3 doi (DE-627)OLC2060407435 (DE-He213)s10910-005-9007-3-p DE-627 ger DE-627 rakwb eng 510 540 VZ Mestres, Jordi verfasserin aut Putting molecular similarity into context: asymmetric indices for field-based similarity measures 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media Inc 2005 Abstract Some of the most widely used indices in molecular similarity searching are intrinsically symmetric in nature, meaning that each molecule under comparison contributes equally to the similarity index. For example, the Carbó and the Hodgkin–Richards similarity indices are respectively, related to the geometric and arithmetic averages of the molecular self-similarities. This work introduces the asymmetric forms of an entire family of field-based molecular similarity indices. By incorporating a weighted contribution of each molecule into the similarity index, the newly obtained asymmetric forms allow for measuring and modulating the similarity of one molecule in the context of another and thus have the potential of alleviating the size dependency often observed in chemical similarity searching asymmetric similarity molecular fields similarity searching virtual screening Maggiora, Gerald M. aut Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 39(2005), 1 vom: 18. Nov., Seite 107-118 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:39 year:2005 number:1 day:18 month:11 pages:107-118 https://doi.org/10.1007/s10910-005-9007-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_2409 GBV_ILN_4012 AR 39 2005 1 18 11 107-118 |
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Abstract Some of the most widely used indices in molecular similarity searching are intrinsically symmetric in nature, meaning that each molecule under comparison contributes equally to the similarity index. For example, the Carbó and the Hodgkin–Richards similarity indices are respectively, related to the geometric and arithmetic averages of the molecular self-similarities. This work introduces the asymmetric forms of an entire family of field-based molecular similarity indices. By incorporating a weighted contribution of each molecule into the similarity index, the newly obtained asymmetric forms allow for measuring and modulating the similarity of one molecule in the context of another and thus have the potential of alleviating the size dependency often observed in chemical similarity searching © Springer Science+Business Media Inc 2005 |
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Abstract Some of the most widely used indices in molecular similarity searching are intrinsically symmetric in nature, meaning that each molecule under comparison contributes equally to the similarity index. For example, the Carbó and the Hodgkin–Richards similarity indices are respectively, related to the geometric and arithmetic averages of the molecular self-similarities. This work introduces the asymmetric forms of an entire family of field-based molecular similarity indices. By incorporating a weighted contribution of each molecule into the similarity index, the newly obtained asymmetric forms allow for measuring and modulating the similarity of one molecule in the context of another and thus have the potential of alleviating the size dependency often observed in chemical similarity searching © Springer Science+Business Media Inc 2005 |
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Abstract Some of the most widely used indices in molecular similarity searching are intrinsically symmetric in nature, meaning that each molecule under comparison contributes equally to the similarity index. For example, the Carbó and the Hodgkin–Richards similarity indices are respectively, related to the geometric and arithmetic averages of the molecular self-similarities. This work introduces the asymmetric forms of an entire family of field-based molecular similarity indices. By incorporating a weighted contribution of each molecule into the similarity index, the newly obtained asymmetric forms allow for measuring and modulating the similarity of one molecule in the context of another and thus have the potential of alleviating the size dependency often observed in chemical similarity searching © Springer Science+Business Media Inc 2005 |
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For example, the Carbó and the Hodgkin–Richards similarity indices are respectively, related to the geometric and arithmetic averages of the molecular self-similarities. This work introduces the asymmetric forms of an entire family of field-based molecular similarity indices. 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