Sentence examples for using the PubChem library from inspiring English sources
The search was performed using the PubChem library [13] chemicalng13C chemical shifts predicted using ACD/CNMR Predictor [21].
When using the PubChem database instead of the NIST library (in step 6) to search for compounds matching the molecular formulas determined in the three selected, most potent fractions (RP3NP2, RP3NP5, and RP3NP6), hardly any significant new results were obtained.
PubChem 2-D neighboring quantifies molecular similarity using the PubChem substructure fingerprints and Tanimoto coefficient as described above.
We performed the ligands selection using the PubChem [ 22] interface but choosing only the data from ZINC database [ 4].
Nine percent of the submitted challenges were solved simply with a library search through two available databases, an internal library of ~ 400,000 records and the PubChem library [13] at ~ 19,000,000 records for which chemical shifts were pre-calculated.
If we consider compounds from the Pubchem library in the top 500 predicted activators for each receptor, we observe further reduction in the proportion of across-receptor activating compounds.
Molecular images generated using the CH5M3D library.
In 44A, the antitumor drug doxorubicin is rendered from coordinates obtained directly from PubChem; this is achieved using the -i pubchem or --input=pubchem option.
