CALCULATION OF RELATIVE BINDING AFFINITIES OF PURINE NUCLEOSIDE PHOSPHORYLASE INHIBITORS

被引：3

作者：

CARSON, M ^{[1
]}

YANG, Z ^{[1
]}

BABU, YS ^{[1
]}

MONTGOMERY, JA ^{[1
]}

机构：

[1] BIOCRYST PHARMACEUT INC,BIRMINGHAM,AL 35244

来源：

ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY | 1995年 / 51卷

关键词：

D O I：

10.1107/S0907444995000448

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

The competitive binding of inhibitors to purine nucleoside phosphorylase (PNP) has been experimentally measured. Fast and reliable computational methods to estimate binding would allow assessment of any proposed inhibitor before its synthesis. Binding-energy calculations with a representative set of PNP inhibitors were compared to the empirical values. Relatively simple and fast calculations were executed with X-PLOR, DelPhi and SoftDock. The computational results are mixed.

引用

页码：536 / 540

页数：5

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