Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds
Bioactive molecules only contain a relatively limited number of unique ring types. To identify those ring properties and structural characteristics that are necessary for biological activity, a large virtual library of nearly 600 000 heteroaromatic scaffolds was created and characterized by calculat...
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| Published in | Journal of medicinal chemistry Vol. 49; no. 15; pp. 4568 - 4573 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Washington, DC
American Chemical Society
27.07.2006
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| Subjects | |
| Online Access | Get full text |
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| Abstract | Bioactive molecules only contain a relatively limited number of unique ring types. To identify those ring properties and structural characteristics that are necessary for biological activity, a large virtual library of nearly 600 000 heteroaromatic scaffolds was created and characterized by calculated properties, including structural features, bioavailability descriptors, and quantum chemical parameters. A self-organizing neural network was used to cluster these scaffolds and to identify properties that best characterize bioactive ring systems. The analysis shows that bioactivity is very sparsely distributed within the scaffold property and structural space, forming only several relatively small, well-defined “bioactivity islands”. Various possible applications of a large database of rings with calculated properties and bioactivity scores in the drug design and discovery process are discussed, including virtual screening, support for the design of combinatorial libraries, bioisosteric design, and scaffold hopping. |
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| AbstractList | Bioactive molecules only contain a relatively limited number of unique ring types. To identify those ring properties and structural characteristics that are necessary for biological activity, a large virtual library of nearly 600 000 heteroaromatic scaffolds was created and characterized by calculated properties, including structural features, bioavailability descriptors, and quantum chemical parameters. A self-organizing neural network was used to cluster these scaffolds and to identify properties that best characterize bioactive ring systems. The analysis shows that bioactivity is very sparsely distributed within the scaffold property and structural space, forming only several relatively small, well-defined "bioactivity islands". Various possible applications of a large database of rings with calculated properties and bioactivity scores in the drug design and discovery process are discussed, including virtual screening, support for the design of combinatorial libraries, bioisosteric design, and scaffold hopping. |
| Author | Schuffenhauer, Ansgar Jelfs, Stephen Ertl, Peter Mühlbacher, Jörg Selzer, Paul |
| Author_xml | – sequence: 1 givenname: Peter surname: Ertl fullname: Ertl, Peter – sequence: 2 givenname: Stephen surname: Jelfs fullname: Jelfs, Stephen – sequence: 3 givenname: Jörg surname: Mühlbacher fullname: Mühlbacher, Jörg – sequence: 4 givenname: Ansgar surname: Schuffenhauer fullname: Schuffenhauer, Ansgar – sequence: 5 givenname: Paul surname: Selzer fullname: Selzer, Paul |
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| Cites_doi | 10.1021/ci0255782 10.1021/jm000942e 10.1021/ci000144x 10.1021/cr950202r 10.1021/jm960058h 10.1021/ci00063a008 10.1021/jm0300429 10.1126/science.287.5460.1964 10.1021/ci00030a010 10.1021/jm9602928 10.1021/jm049032d 10.1016/j.jmgm.2004.03.016 |
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| Keywords | Drug Prediction Virtual screening Neural network Tricyclic compound Modeling Research and development Self organization Structure activity relation Chemical compound library Molecular model Aromatic compound Chemometrics Heterocyclic compound |
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| References | Dictionary (jm060217pb00014/jm060217pb00014_1) 2005 Ertl P. (jm060217pb00026/jm060217pb00026_1) 2004 Bemis G. W. (jm060217pb00004/jm060217pb00004_1) 1996; 39 Gibson S. (jm060217pb00005/jm060217pb00005_1) 1996; 39 Lipkus A. H (jm060217pb00006/jm060217pb00006_1) 2001; 41 Lewell X. Q. (jm060217pb00007/jm060217pb00007_1) 2003; 46 Drews J. (jm060217pb00017/jm060217pb00017_1) 2003 Karelson M. (jm060217pb00023/jm060217pb00023_1) 1996; 96 Koch M. A. (jm060217pb00011/jm060217pb00011_1) 2005; 102 Ertl P. (jm060217pb00019/jm060217pb00019_1) 2000; 43 Wilkens S. J. (jm060217pb00010/jm060217pb00010_1) 2005; 48 Breinbauer R. (jm060217pb00016/jm060217pb00016_1) 2002; 23 Böhm H.-J. (jm060217pb00003/jm060217pb00003_1) 2004 Downs G. M. (jm060217pb00001/jm060217pb00001_1) 1989; 29 Selzer P. (jm060217pb00024/jm060217pb00024_1) 2005; 24 Ertl P (jm060217pb00027/jm060217pb00027_1) 2003; 43 Bohl M. (jm060217pb00008/jm060217pb00008_1) 2003; 21 Schreiber S. L (jm060217pb00015/jm060217pb00015_1) 2000; 287 Roos-Kozel B. (jm060217pb00002/jm060217pb00002_1) 1981; 21 Zupan J. (jm060217pb00025/jm060217pb00025_1) 1999 Broughton H. B. (jm060217pb00009/jm060217pb00009_1) 2004; 23 |
| References_xml | – volume: 43 start-page: 380 year: 2003 ident: jm060217pb00027/jm060217pb00027_1 publication-title: J. Chem. Inf. Comput. Sci. doi: 10.1021/ci0255782 contributor: fullname: Ertl P – volume: 23 start-page: 2145 year: 2002 ident: jm060217pb00016/jm060217pb00016_1 publication-title: Curr. Med. Chem. contributor: fullname: Breinbauer R. – volume: 43 start-page: 3717 year: 2000 ident: jm060217pb00019/jm060217pb00019_1 publication-title: J. Med. Chem. doi: 10.1021/jm000942e contributor: fullname: Ertl P. – volume-title: Scaffold hopping. Drug Discovery Today: Techol year: 2004 ident: jm060217pb00003/jm060217pb00003_1 contributor: fullname: Böhm H.-J. – volume-title: Neural Networks in Chemistry and Drug Design year: 1999 ident: jm060217pb00025/jm060217pb00025_1 contributor: fullname: Zupan J. – volume: 41 start-page: 438 year: 2001 ident: jm060217pb00006/jm060217pb00006_1 publication-title: J. Chem. Inf. Comput. Sci. doi: 10.1021/ci000144x contributor: fullname: Lipkus A. H – volume: 21 start-page: 597 year: 2003 ident: jm060217pb00008/jm060217pb00008_1 publication-title: Quant. Struct.−Act. Relat. contributor: fullname: Bohl M. – volume: 96 start-page: 1044 year: 1996 ident: jm060217pb00023/jm060217pb00023_1 publication-title: Chem. Rev. doi: 10.1021/cr950202r contributor: fullname: Karelson M. – volume: 39 start-page: 4072 year: 1996 ident: jm060217pb00005/jm060217pb00005_1 publication-title: J. Med. Chem. doi: 10.1021/jm960058h contributor: fullname: Gibson S. – volume: 29 start-page: 187 year: 1989 ident: jm060217pb00001/jm060217pb00001_1 publication-title: J. Chem. Inf. Comput. Sci. doi: 10.1021/ci00063a008 contributor: fullname: Downs G. M. – volume: 46 start-page: 3274 year: 2003 ident: jm060217pb00007/jm060217pb00007_1 publication-title: J. Med. Chem. doi: 10.1021/jm0300429 contributor: fullname: Lewell X. Q. – volume: 287 start-page: 1969 year: 2000 ident: jm060217pb00015/jm060217pb00015_1 publication-title: Science doi: 10.1126/science.287.5460.1964 contributor: fullname: Schreiber S. L – volume: 21 start-page: 111 year: 1981 ident: jm060217pb00002/jm060217pb00002_1 publication-title: J. Chem. Inf. Comput. Sci. doi: 10.1021/ci00030a010 contributor: fullname: Roos-Kozel B. – volume-title: version 14.1 year: 2005 ident: jm060217pb00014/jm060217pb00014_1 contributor: fullname: Dictionary – volume: 24 start-page: 276 year: 2005 ident: jm060217pb00024/jm060217pb00024_1 publication-title: Quant. Struct.−Act. Relat. contributor: fullname: Selzer P. – volume-title: Quest of Tomorrow's Medicines year: 2003 ident: jm060217pb00017/jm060217pb00017_1 contributor: fullname: Drews J. – volume: 39 start-page: 2893 year: 1996 ident: jm060217pb00004/jm060217pb00004_1 publication-title: J. Med. Chem. doi: 10.1021/jm9602928 contributor: fullname: Bemis G. W. – volume: 102 start-page: 17277 year: 2005 ident: jm060217pb00011/jm060217pb00011_1 publication-title: Proc. Natl. Acad. Sci. U.S.A. contributor: fullname: Koch M. A. – volume: 48 start-page: 193 year: 2005 ident: jm060217pb00010/jm060217pb00010_1 publication-title: J. Med. Chem. doi: 10.1021/jm049032d contributor: fullname: Wilkens S. J. – volume: 23 start-page: 58 year: 2004 ident: jm060217pb00009/jm060217pb00009_1 publication-title: J. Mol. Graphics Modell. doi: 10.1016/j.jmgm.2004.03.016 contributor: fullname: Broughton H. B. – volume-title: Web-based cheminformatics tools deployed via corporate intranets. Drug Discovery Today: BIOSILICO year: 2004 ident: jm060217pb00026/jm060217pb00026_1 contributor: fullname: Ertl P. |
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| SubjectTerms | Biological and medical sciences Biological Availability Databases, Factual Drug Design Heterocyclic Compounds - chemistry Hydrocarbons, Aromatic - chemistry Medical sciences Miscellaneous Molecular Structure Neural Networks (Computer) Pharmaceutical Preparations - chemistry Pharmacology. Drug treatments Quantum Theory |
| Title | Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds |
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