Abstract
A large virtual library of 125 396 HEPT analogues, built by combining all fragments present in the published 180-compound HEPT family, has been studied in terms of diversity criteria and the goodness of the 11 available standard diversity selection methods analyzed. All the algorithms under study, except Cell-based Density, have rank above a random selection of compounds, with Optimum and Standard Deviation based Binning and Cell-based Fraction algorithms being the best choices. Furthermore, analysis of the actually tested compounds has been performed to compare the traditional drug discovery methodology versus a rational selection of combinatorial libraries approach.
| Original language | English |
|---|---|
| Pages (from-to) | 199-207 |
| Number of pages | 9 |
| Journal | Journal of Chemical Information and Computer Sciences |
| Volume | 43 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Jan 2003 |
UN SDGs
This output contributes to the following UN Sustainable Development Goals (SDGs)
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SDG 3 Good Health and Well-being
Keywords
- Anti-hiv activity
- Reverse-transcriptase inhibitors
- 1-<(2-hydroxyethoxy)methyl>-6-(phenylthio)thymine hept
- Anti-hiv-1 agents
- Acyclouridine derivatives
- Molecular diversity
- Antiviral activity
- Deoxy analogs
- Quantification
- Chemistry
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