Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach
A novel approach to computer-aided molecular design is illustrated. This approach is based on the calculation of the spectral moments of the bond adjacency matrix of graphs representing molecular structures. Spectral moments are then expressed as linear combinations of the different sub-structures p...
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| Veröffentlicht in: | Journal of computer-aided molecular design 1998-11, Vol.12 (6), p.583-595 |
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| container_end_page | 595 |
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| container_issue | 6 |
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| container_title | Journal of computer-aided molecular design |
| container_volume | 12 |
| creator | Estrada, E Peña, A García-Domenech, R |
| description | A novel approach to computer-aided molecular design is illustrated. This approach is based on the calculation of the spectral moments of the bond adjacency matrix of graphs representing molecular structures. Spectral moments are then expressed as linear combinations of the different sub-structures present in molecules. Two series of compounds, one containing sedative/hypnotic and the other containing different classes of drugs were used to find a discriminant function with the present approach. Several compounds from the Merck Index were identified by the model as sedative/hypnotic, five of them were found in the recent literature as possessing this activity. The critical fragments, actives and inactive ones, were detected. |
| doi_str_mv | 10.1023/A:1008048003720 |
| format | Article |
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This approach is based on the calculation of the spectral moments of the bond adjacency matrix of graphs representing molecular structures. Spectral moments are then expressed as linear combinations of the different sub-structures present in molecules. Two series of compounds, one containing sedative/hypnotic and the other containing different classes of drugs were used to find a discriminant function with the present approach. Several compounds from the Merck Index were identified by the model as sedative/hypnotic, five of them were found in the recent literature as possessing this activity. The critical fragments, actives and inactive ones, were detected.</description><identifier>ISSN: 0920-654X</identifier><identifier>EISSN: 1573-4951</identifier><identifier>DOI: 10.1023/A:1008048003720</identifier><identifier>PMID: 9879506</identifier><language>eng</language><publisher>Netherlands: Springer Nature B.V</publisher><subject>Bonding ; Computer aided design ; Drug Design ; Graphs ; Hypnotics and Sedatives - chemical synthesis ; Hypnotics and Sedatives - chemistry ; Hypnotics and Sedatives - pharmacology ; Mathematical analysis ; Mathematical models ; Models, Chemical ; Molecular Structure ; Sedatives ; Spectra ; Structure-Activity Relationship ; Studies</subject><ispartof>Journal of computer-aided molecular design, 1998-11, Vol.12 (6), p.583-595</ispartof><rights>Kluwer Academic Publishers 1998</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/9879506$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Estrada, E</creatorcontrib><creatorcontrib>Peña, A</creatorcontrib><creatorcontrib>García-Domenech, R</creatorcontrib><title>Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach</title><title>Journal of computer-aided molecular design</title><addtitle>J Comput Aided Mol Des</addtitle><description>A novel approach to computer-aided molecular design is illustrated. 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| identifier | ISSN: 0920-654X |
| ispartof | Journal of computer-aided molecular design, 1998-11, Vol.12 (6), p.583-595 |
| issn | 0920-654X 1573-4951 |
| language | eng |
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| source | MEDLINE; SpringerLink Journals |
| subjects | Bonding Computer aided design Drug Design Graphs Hypnotics and Sedatives - chemical synthesis Hypnotics and Sedatives - chemistry Hypnotics and Sedatives - pharmacology Mathematical analysis Mathematical models Models, Chemical Molecular Structure Sedatives Spectra Structure-Activity Relationship Studies |
| title | Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach |
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