＜正＞QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP （QSAR） OF A SERIES OF STRUCTURAL DIVERSE MALONYL-COA DECARBOXYLASE （MCD） INHIBITORS HAVE BEEN INVESTIGATED BY USING THE PREDICTIVE SINGLE MODEL AS WELL AS THE CON...
＜正＞QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP （QSAR） OF A SERIES OF STRUCTURAL DIVERSE MALONYL-COA DECARBOXYLASE （MCD） INHIBITORS HAVE BEEN INVESTIGATED BY USING THE PREDICTIVE SINGLE MODEL AS WELL AS THE CONSENSUS ANALYSIS BASED ON A NEW STRATEGY PROPOSED BY US. SELF-ORGANIZING MAP （SOM）
The structures of β-cyclodextrin inclusion complexes with 2-phenylethyl alcohol in vacuum and aqueous solution have been investigated by using molecular dynamics simulation. The inclusion structures and the physicoch...
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The structures of β-cyclodextrin inclusion complexes with 2-phenylethyl alcohol in vacuum and aqueous solution have been investigated by using molecular dynamics simulation. The inclusion structures and the physicochemical stability of the complexes were also analyzed, discussed and validated by ultraviolet spectrums and thermodynamic properties. The results of molecular dynamics simulation indicate that the A-type β- cyclodextrin inclusion complex with 2-phenylethyl alcohol in both vacuum and aqueous solution have better physical stability, and its chemical stability also has obvious promotion than that of free one. Therefore, the β- cyclodextrin can be used to control and regulate the release of the 2-phenylethyl in food.
In cooperation with the fragment-based design a new drug design method, the so-called "fragment-based quantitative structure-activity relationship" (FB-QSAR), is proposed. The essence of the new method is th...
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In cooperation with the fragment-based design a new drug design method, the so-called "fragment-based quantitative structure-activity relationship" (FB-QSAR), is proposed. The essence of the new method is that the molecular framework in a family of drug candidates is divided into several fragments according to their
A new empirical scoring function, X-Score2, has been developed and validated. A total of 10 individual terms are designated to compute the direct interactions between protein and ligand, the deformation effect of liga...
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A new empirical scoring function, X-Score2, has been developed and validated. A total of 10 individual terms are designated to compute the direct interactions between protein and ligand, the deformation effect of ligand, and the desolvation effects of both protein and ligand. The contribution of each term is derived from a regression analysis of 1088 protein-ligand complexes with high-resolution crystal structures and experimentally determined binding affinity data selected from the PDBbind database (version 2007). Cross-validation tests show that the average errors of X-Score2 are 1.10-1.20 logKd units in binding affinity prediction (.5 kcal/mol in terms of binding free energy at room temperature). Applications to a well-constructed separate test set of 198 protein-ligand complexes demonstrate that X-Score2 is able to identify binding poses within RMSD ≤ 2.0 ? from the native binding pose in 75% cases. X-Score2 can be used as a valuable tool for evaluating protein-ligand binding in structure-based drug design.
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