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

• Published in: Chemical & pharmaceutical bulletin Vol. 67; no. 6; pp. 546 - 555
• Main Authors: Yoshida, Tomoki, Hirono, Shuichi
• Format: Journal Article
• Language: English; Japanese
• Published: Japan The Pharmaceutical Society of Japan 01.06.2019; Pharmaceutical Society of Japan; Japan Science and Technology Agency
• Subjects: Amino acids; Binding energy; Binding Sites; Biological activity; Coordination compounds; Cyclin-dependent kinase 2; Cyclin-Dependent Kinase 2 - antagonists & inhibitors; fragment molecular orbital; Inhibitors; Least-Squares Analysis; Ligands; Molecular Docking Simulation; Molecular orbitals; partial least squares; Protein Binding; Protein Kinase Inhibitors - chemistry; Protein Structure, Tertiary; Proteins; protein–ligand interaction; Quantitative Structure-Activity Relationship; Regression analysis; Structure-activity relationships; Thermodynamics; Three dimensional models; partial least squares; protein–ligand interaction; fragment molecular orbital

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...