Sentence examples for information of compounds from inspiring English sources
We constructed a human PXR (hPXR) pharmacophore model based on known structural information of compounds that activate PXR.
The novel series of substituted 2′-anilino-4,4′-bipyridines were designed based on a combination of hits from high throughput screening and X-ray crystal structure information of compounds crystallized into the JNK3 ATP binding active site.
ChemIDPlus focus more on molecular and structural information of compounds.
ChemSpider is a chemical database containing information of compounds gathered from over 500 different data sources [20].
The workflow described in this study aims to make this decision-making process easier by combining the structural and biological information of compounds used in an HTS.
The enriched biological activity information of compounds in large and freely-accessible chemical databases like the PubChem Bioassay Database has become a powerful research resource for the scientific research community.
Additionally, data come from different data domains, e.g. spaceless numeric information about the metabolome, transcriptome and proteome (so-called *omics data), spatial information of compound distribution and structural information (e.g. pathways or bidirectional protein interactions).
The bioassay contains activity information of 59,788 compounds with a ratio of 1 active compound to 281 inactive compounds (1.4%).
AID687 is the result of a primary screen for coagulation factor XI from the Penn Center for Molecular Discovery and contains activity information of 33,067 compounds with a ratio of 1 active compound to 350 inactive compounds (0.28% minority).
AID688 is the result of a primary screen for Yeast eIF2B from the Penn Center for Molecular Discovery and contains activity information of 27,198 compounds with a ratio of 1 active compound to 108 inactive compounds (0.91% minority).
CSNAP searched the ChEMBL database for compounds sharing chemical similarity to hit compounds, retrieved the bioactivity information of each compound found in the ChEMBL database and organized these compounds into network similarity graphs sharing common chemotypes.
