Lipophilicity in drug design : an overview of lipophilicity descriptors in 3D-QSAR studies
The pharmacophore concept is a fundamental cornerstone in drug discovery, playing a critical role in determining the success of in silico techniques, such as virtual screening and 3D-QSAR studies. The reliability of these approaches is influenced by the quality of the physicochemical descriptors used to characterize the chemical entities. In this context, a pivotal role is exerted by lipophilicity, which is a major contribution to host-guest interaction and ligand binding affinity. Several approaches have been undertaken to account for the descriptive and predictive capabilities of lipophilicity in 3D-QSAR modeling. Recent efforts encode the use of quantum mechanical-based descriptors derived from continuum solvation models, which open novel avenues for gaining insight into structure-activity relationships studies.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2019 |
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| Erschienen: |
2019 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:11 |
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| Enthalten in: |
Future medicinal chemistry - 11(2019), 10 vom: 20. Mai, Seite 1177-1193 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Ginex, Tiziana [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 10.02.2020 Date Revised 10.02.2020 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.4155/fmc-2018-0435 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM294245111 |
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| 520 | |a The pharmacophore concept is a fundamental cornerstone in drug discovery, playing a critical role in determining the success of in silico techniques, such as virtual screening and 3D-QSAR studies. The reliability of these approaches is influenced by the quality of the physicochemical descriptors used to characterize the chemical entities. In this context, a pivotal role is exerted by lipophilicity, which is a major contribution to host-guest interaction and ligand binding affinity. Several approaches have been undertaken to account for the descriptive and predictive capabilities of lipophilicity in 3D-QSAR modeling. Recent efforts encode the use of quantum mechanical-based descriptors derived from continuum solvation models, which open novel avenues for gaining insight into structure-activity relationships studies | ||
| 650 | 4 | |a Journal Article | |
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| 650 | 4 | |a quantum mechanical-derived descriptors | |
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| 700 | 1 | |a Gilbert, Enric |e verfasserin |4 aut | |
| 700 | 1 | |a Herrero, Enric |e verfasserin |4 aut | |
| 700 | 1 | |a Luque, Francisco J |e verfasserin |4 aut | |
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