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We will be making a regular point of providing you with the latest publications, reports and papers including developments and products from BioSolveIT and its associated owners.
Interpretation of Scoring Functions Using 3D Molecular Fields. Mapping the Diacyl-Hydrazine-Binding Pocket of an Insect Ecdysone Receptor
B. Bordas, I. Belai, A. Lopata, and Z. Szanto
J. Chem. Inf. Model., 47 (1), 176-185 (2007)
The authors present a method for interpreting docking scores in terms of 3D molecular field interaction contributions. FlexX and FlexX-Pharm were used to dock a set of designed ligands into the ligand-binding pocket of a selected receptor. The FlexX and CScore scores and 3D molecular fields obtained using the CoMFA and CoMISA methods were shown to have a significant relationship. Furthermore, FlexX was used to screen a compound library against EcR and the receptor was mapped using the molecular field interaction contributions which could be helpful in designing novel highly scored receptor ligands.
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A Structure-Based 3D-QSAR(CoMSIA) Study on a Series of Aryl Diketoacids (ADK) as Inhibitors of HCV RNA-dependent RNA Polymerase
J. Kim, J. H. Han, and Y. Chong
Bull. Korean Chem. Soc. 27, 11, 1919-1922 (2006)
The authors describe how FlexX and FlexX-Pharm docking was used to align ADK analogues into the binding site of HCV RdRp. Upon successful docking a CoMSIA model was constructed by a structure-based 3D-QSAR method which was used to predict the biological activity of ADK analogues.
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Docking studies of agonists and antagonists suggest an activation pathway of the A3 adenosine receptor
S. Kim, Z. Gao , L. S. Jeong , and K.A. Jacobson
J. Mol. Graph. Model. 25 (4), 562-577 (2006)
The authors describe a docking study of various selective ligands for different homology models of the human A3 adenosine receptor (AR). FlexX was used for the various docking studies, which even included induced-fit docking. The docking studies correlated well with known experimental result and provided insight into the conformational and binding requirements for agonists and antagonists of AR.
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