| The inverse problems for some topological indices in combinatorial chemistry. | |
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MedLine Citation:
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PMID: 12676050 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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In the original paper, Goldman et al. (2000) launched the study of the inverse problems in combinatorial chemistry, which is closely related to the design of combinatorial libraries for drug discovery. Following their ideas, we investigate four other topological indices, i.e., the sigma-index, the c-index, the Z-index, and the M(1)-index, with a special emphasis on the sigma-index. Like the Wiener index, these four indices are very popular in combinatorial chemistry and reflect many chemical and physical properties. We give algorithmic and analytical solutions for the inverse problems of the four indices. We also show that the SUBTREEVALUE reconstruction problem for the sigma-index is NP-hard. |
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Authors:
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Xueliang Li; Zimao Li; Lusheng Wang |
Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
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Title: Journal of computational biology : a journal of computational molecular cell biology Volume: 10 ISSN: 1066-5277 ISO Abbreviation: J. Comput. Biol. Publication Date: 2003 |
Date Detail:
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Created Date: 2003-04-04 Completed Date: 2003-09-26 Revised Date: 2006-11-15 |
Medline Journal Info:
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Nlm Unique ID: 9433358 Medline TA: J Comput Biol Country: United States |
Other Details:
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Languages: eng Pagination: 47-55 Citation Subset: IM |
Affiliation:
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Center for Combinatorics, Nankai University, Tianjin 300071, China. |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Algorithms* Combinatorial Chemistry Techniques / methods* Drug Design* Quantitative Structure-Activity Relationship |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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