A 3D-QSAR Analysis of CDK2 Inhibitors Using FMO Calculations and PLS Regression

We report a three-dimensional quantitative structure–activity relationship (3D-QSAR) analysis of CDK2 inhibitors using fragment molecular orbital (FMO) calculations and partial least squares (PLS) regression. In our analysis, fragment binding energies of individual amino acids and fragment binding e...

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Bibliographic Details
Published inChemical & pharmaceutical bulletin Vol. 67; no. 6; pp. 546 - 555
Main Authors Yoshida, Tomoki, Hirono, Shuichi
Format Journal Article
LanguageEnglish
Japanese
Published Japan The Pharmaceutical Society of Japan 01.06.2019
Pharmaceutical Society of Japan
Japan Science and Technology Agency
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