39 research outputs found
Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches
Get PDFCorrelation analysis and H-bond ability in framework of QSAR
No full textIn this report the possibility of calculation of H-bond factors using an empirical multiplicative approach is discussed. On the base of experimental data on enthalpy (ΔH) and (ΔG) of 936 complex formation In CCl4 the following equations were obtained: ΔHDA = 4.96(kJ/mole) EDEA and ΔHDA = 2.43(kJ/mole) CDCA + 5.7(kJ/mole), where E-enthalpy factor, C-free energy factor, D-proton donor, A- proton acceptor. Relationships between E(C) and substituent constants for some types of active sites were obtained. Examples of successful using of H-bond factors In QSAR modeling are given
Molecular modeling of the ligand-binding domains of the NR3A and NR3B subunits of the NMDA receptor.
No full textMolecular dynamic simulation of the ligand-receptor complexes of the aminoterminal domain of the metabotropic glutamate receptor mGluR1.
No full textMolecular modeling of the closed forms of the kainate-binding domains of kainate receptors and qualitative analysis of the structure-activity relationships for some agonists.
No full textMolecular modeling of the mGluR1 metabotropic glutamate receptor transmembrane domain and construction of the model of its dimer.
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Molecular Modeling and molecular dynamics simulation of the human A(2B) adenosine receptor. The study of the possible binding modes of the A(2B) receptor antagonists
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