Evaluating the correlation of binding affinities between isothermal titration calorimetry and fragment molecular orbital method of estrogen receptor beta with diarylpropionitrile (DPN) or DPN derivatives
Chiaki Handa, Yuki Yamazaki, Shigeru Yonekubo, Noritaka Furuya, Takaki Momose, Tomonaga Ozawa, Takayuki Furuishi, Kaori Fukuzawa, Etsuo Yonemochi
Topics & Concepts
ChemistryIsothermal titration calorimetryFragment molecular orbitalEnthalpyLigand (biochemistry)Estrogen receptorMolecular orbitalMolecular dynamicsStandard enthalpy of formationStereochemistryCrystallographyComputational chemistryPhysical chemistryMoleculeReceptorThermodynamicsOrganic chemistryBiochemistryInternal medicinePhysicsBreast cancerCancerMedicinethermodynamics and calorimetric analysesAnalytical Chemistry and ChromatographyComputational Drug Discovery Methods