IsoStar: a library of information about nonbonded interactions
Crystallographic and theoretical (ab initio) data on intermolecular nonbonded interactions have been gathered together in a computerised library ('IsoStar'). The library contains information about the nonbonded contacts formed by some 250 chemical groupings. The data can be displayed visua...
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| Veröffentlicht in: | Journal of computer-aided molecular design 1997-11, Vol.11 (6), p.525-537 |
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| container_end_page | 537 |
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| container_issue | 6 |
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| container_title | Journal of computer-aided molecular design |
| container_volume | 11 |
| creator | Bruno, I J Cole, J C Lommerse, J P Rowland, R S Taylor, R Verdonk, M L |
| description | Crystallographic and theoretical (ab initio) data on intermolecular nonbonded interactions have been gathered together in a computerised library ('IsoStar'). The library contains information about the nonbonded contacts formed by some 250 chemical groupings. The data can be displayed visually and used to aid protein-ligand docking or the identification of bioisosteric replacements. Data from the library show that there is great variability in the geometrical preferences of different types of hydrogen bonds, although in general there is a tendency for H-bonds to form along lone-pair directions. The H-bond acceptor abilities of oxygen and sulphur atoms are highly dependent on intramolecular environments. The nonbonded contacts formed by many hydrophobic groups show surprisingly strong directional preferences. Many unusual nonbonded interactions are to be found in the library and are of potential value for designing novel biologically active molecules. |
| doi_str_mv | 10.1023/A:1007934413448 |
| format | Article |
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The library contains information about the nonbonded contacts formed by some 250 chemical groupings. The data can be displayed visually and used to aid protein-ligand docking or the identification of bioisosteric replacements. Data from the library show that there is great variability in the geometrical preferences of different types of hydrogen bonds, although in general there is a tendency for H-bonds to form along lone-pair directions. The H-bond acceptor abilities of oxygen and sulphur atoms are highly dependent on intramolecular environments. The nonbonded contacts formed by many hydrophobic groups show surprisingly strong directional preferences. Many unusual nonbonded interactions are to be found in the library and are of potential value for designing novel biologically active molecules.</description><identifier>ISSN: 0920-654X</identifier><identifier>EISSN: 1573-4951</identifier><identifier>DOI: 10.1023/A:1007934413448</identifier><identifier>PMID: 9491345</identifier><language>eng</language><publisher>Netherlands: Springer Nature B.V</publisher><subject>Biochemical Phenomena ; Biochemistry ; Chemical bonds ; Computer aided design ; Computer Simulation ; Crystallography ; Databases, Factual ; Docking ; Drug Design ; Hydrogen Bonding ; Hydrogen bonds ; Libraries ; Ligands ; Models, Structural ; Peptides - chemistry ; Proteins - chemistry ; Sulfur ; Sulphur ; Water</subject><ispartof>Journal of computer-aided molecular design, 1997-11, Vol.11 (6), p.525-537</ispartof><rights>Kluwer Academic Publishers 1997</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/9491345$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Bruno, I J</creatorcontrib><creatorcontrib>Cole, J C</creatorcontrib><creatorcontrib>Lommerse, J P</creatorcontrib><creatorcontrib>Rowland, R S</creatorcontrib><creatorcontrib>Taylor, R</creatorcontrib><creatorcontrib>Verdonk, M L</creatorcontrib><title>IsoStar: a library of information about nonbonded interactions</title><title>Journal of computer-aided molecular design</title><addtitle>J Comput Aided Mol Des</addtitle><description>Crystallographic and theoretical (ab initio) data on intermolecular nonbonded interactions have been gathered together in a computerised library ('IsoStar'). 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| ispartof | Journal of computer-aided molecular design, 1997-11, Vol.11 (6), p.525-537 |
| issn | 0920-654X 1573-4951 |
| language | eng |
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| source | MEDLINE; SpringerLink Journals |
| subjects | Biochemical Phenomena Biochemistry Chemical bonds Computer aided design Computer Simulation Crystallography Databases, Factual Docking Drug Design Hydrogen Bonding Hydrogen bonds Libraries Ligands Models, Structural Peptides - chemistry Proteins - chemistry Sulfur Sulphur Water |
| title | IsoStar: a library of information about nonbonded interactions |
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