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Flexible Analog Search with Kernel PCA Embedded Molecule Vectors
Studying analog series to find structural transformations that enhance the activity and ADME properties of lead compounds is an important part of drug development. Matched molecular pair (MMP) search is a powerful tool for analog analysis that imitates researchers' ability to select pairs of co...
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| 出版年: | Comput Struct Biotechnol J |
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| 主要な著者: | , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Research Network of Computational and Structural Biotechnology
2017
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5396859/ https://ncbi.nlm.nih.gov/pubmed/28458783 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.csbj.2017.03.003 |
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