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Chemical diversity and biological activity
- Source :
- Drug Discovery Today: Technologies. 3:387-395
- Publication Year :
- 2006
- Publisher :
- Elsevier BV, 2006.
-
Abstract
- The application of diversity selection for identification of biologically active molecules is based on the similarity property principle according to which no compound similar to a compound already in the screening needs to be screened since a similar outcome can be expected. However, experimental errors of the screening experiment and the only limited validity of the similarity property principle can lead to the situation that a diversely selected subset does not cover more hit series of a screening summary data set than a random selection. Due to the size bias in chemical similarity functions diversely selected subset can have a reduced complexity, which causes unwanted side effects on the distribution of IC50 values.
- Subjects :
- Property (philosophy)
business.industry
Computer science
food and beverages
Pattern recognition
Chemical similarity
Combinatorial chemistry
Outcome (probability)
Set (abstract data type)
Identification (information)
Similarity (network science)
Cover (topology)
Drug Discovery
Molecular Medicine
Artificial intelligence
business
human activities
Selection (genetic algorithm)
Subjects
Details
- ISSN :
- 17406749
- Volume :
- 3
- Database :
- OpenAIRE
- Journal :
- Drug Discovery Today: Technologies
- Accession number :
- edsair.doi...........50411822cb7151ea4fde912b3942dc08