Structural Diversity of Small Molecule Libraries
| Autor: | Anne Marie Jørgensen, Jan Torleif Pedersen |
|---|---|
| Rok vydání: | 2001 |
| Předmět: |
Theoretical computer science
media_common.quotation_subject Small Molecule Libraries Structural diversity Conditional probability Nanotechnology General Chemistry Measure (mathematics) Computer Science Applications Computational Theory and Mathematics Similarity (network science) Evaluation methods Identity (object-oriented programming) human activities Information Systems Mathematics Diversity (politics) media_common |
| Zdroj: | Journal of Chemical Information and Computer Sciences. 41:338-345 |
| ISSN: | 0095-2338 |
| DOI: | 10.1021/ci000111h |
| Popis: | A novel method for assessing structural diversity is presented. Maximum common subgraph identity is used as the measure of similarity between two chemical structures. A conditional probability treatment of simmilarity distributions for libraries of chemical structures is used to define diversity. This evaluation method together with the evaluation of traditional physicochemical properties is used to assess a large number of chemical libraries and to understand structural differences between these. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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