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See the "above the line" entry.
Simplified molecular input line entry system (SMILES) descriptor based quantitative structure activity relationship (QSAR) study was performed on a set of HIV-protease inhibitors to explore the structural functionalities for inhibition of the HIV-protease.
Next, we built a better model with R2 of 0.8763 for the training set, and R2 of 0.8179 for the test set based on the simplified molecular input line entry system (SMILES).
We also used chemical information descriptors based on the simplified molecular input line entry system (SMILES) to get a better model with R2 of 0.9086 for the training set, and R2 of 0.8031 for the test set.
Bioactivity data on pIC50 of 973 AIs were employed in the construction of quantitative structure-activity relationship (QSAR) models using COR relation And Logic (CORAL) software (http://www.insilico.eu/coral) in which molecular structures are represented by the simplified molecular input line entry system (SMILES) notation.
VISITING ATLANTA'S AQUARIUM -- Two Marriott hotels in Atlanta are offering visitors to the new Georgia Aquarium the convenience of packages that include an overnight hotel stay, two V.I.P. tickets (with express line entry, valued at $45), breakfast and valet parking (normally $22).
Similar(31)
QSAR models were calculated with the representation of the molecular structure by the simplified molecular input-line entry system.
Simplified molecular input-line entry system (SMILES) is a tool to represent the molecular architecture of "traditional" molecules for "traditional" QSPR/QSAR.
The QSAR models were calculated with the representation of the molecular structure by simplified molecular input-line entry system and by the molecular graph.
Young's death, for instance, is mentioned in two journals from the time, but each offers only a one-line entry about her hanging.
The one-line entry on him was probably written long after his lifetime, however.
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