Patel Yogendra, Gillet Valerie J, Bravi Gianpaolo, Leach Andrew R
Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom.
J Comput Aided Mol Des. 2002 Aug-Sep;16(8-9):653-81. doi: 10.1023/a:1021954728347.
Three commercially available pharmacophore generation programs, Catalyst/HipHop, DISCO and GASP, were compared on their ability to generate known pharmacophores deduced from protein-ligand complexes extracted from the Protein Data Bank. Five different protein families were included Thrombin, Cyclin Dependent Kinase 2, Dihydrofolate Reductase, HIV Reverse Transcriptase and Thermolysin. Target pharmacophores were defined through visual analysis of the data sets. The pharmacophore models produced were evaluated qualitatively through visual inspection and according to their ability to generate the target pharmacophores. Our results show that GASP and Catalyst outperformed DISCO at reproducing the five target pharmacophores.
对三款市售的药效团生成程序Catalyst/HipHop、DISCO和GASP，就其从蛋白质数据库提取的蛋白质-配体复合物推导出已知药效团的能力进行了比较。研究纳入了五个不同的蛋白质家族：凝血酶、细胞周期蛋白依赖性激酶2、二氢叶酸还原酶、HIV逆转录酶和嗜热菌蛋白酶。通过对数据集的可视化分析定义目标药效团。对生成的药效团模型进行定性评估，通过目视检查并依据其生成目标药效团的能力进行评估。我们的结果表明，在重现五个目标药效团方面，GASP和Catalyst比DISCO表现更优。
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