Empirical scoring functions .1. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
Empirical scoring functions .1. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
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DOI：
10.1023/a:1007996124545
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发表时间：
1997-09-01
影响因子：
3.5
通讯作者：
Mee, RP
中科院分区：
文献类型：
--
作者：
Eldridge, MD;Murray, CW;Mee, RP
本文介绍了一个简单的经验评分函数的发展，旨在估计蛋白质-配体复合物的结合自由能时，复杂的3D结构是已知的PR可以近似。该函数使用简单的接触项来估计亲脂性和金属配体结合贡献，氢键的简单明确形式和惩罚灵活性的术语。使用基于82种配体-受体复合物的回归获得每项的系数，其中所述配体-受体复合物的结合亲和力是已知的。该函数再现了复合物的结合亲和力，交叉验证误差为8.68 kJ/mol。内部一致性测试表明，所获得的系数是稳定的训练集的组成的变化。该功能还测试了两个测试集包含另外20和10复合物，分别。这种类型的功能的不足之处进行了讨论，它是比较其他工人的方法。
This paper describes the development of a simple empirical scoring function designed to estimate the free energy of binding for a protein-ligand complex when the 3D structure of the complex is known pr can be approximated. The function uses simple contact terms to estimate lipophilic and metal-ligand binding contributions, a simple explicit form for hydrogen bonds and a term which penalises flexibility. The coefficients of each term are obtained using a regression based on 82 ligand-receptor complexes for which the binding affinity is known. The function reproduces the binding affinity of the complexes with a cross-validated error of 8.68 kJ/mol. Tests on internal consistency indicate that the coefficients obtained are stable to changes in the composition of the training set. The function is also tested on two test sets containing a further 20 and 10 complexes, respectively. The deficiencies of this type of function are discussed and it is compared to approaches by other workers.