期刊
QSAR & COMBINATORIAL SCIENCE
卷 24, 期 4, 页码 527-536出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/qsar.200430926
关键词
binding affinity; scoring functions; knowledge-based potentials; virtual screening; reverse Boltzmann; molecular weight
We discuss the rationale for using the reverse Boltzmann methodology to convert atom atom distance distributions from a knowledge base of protein-ligand complexes into energy-like functions. We also generate an updated version of the BLEEP statistical potential, using a dataset of 196 complexes. This performs similarly to the existing BLEEP. An algorithm is implemented to allow the automatic calculation of bond orders, and hence of the appropriate numbers of hydrogen atoms present. An attempt is made to generate a potential specific to strongly bound complexes; however, we find no evidence that this improves the prediction of binding affinities. We also discuss the range of binding energies available as a function of ligand molecular weight and derive some simple functions describing this behaviour.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据