...
首页> 外文期刊>Journal of Computer-Aided Molecular Design >A Virtual Active Compound Produced from the Negative Image of a Ligand-binding Pocket, and its Application to in-silico Drug Screening
【24h】

A Virtual Active Compound Produced from the Negative Image of a Ligand-binding Pocket, and its Application to in-silico Drug Screening

机译:从配体结合口袋的负像产生的虚拟活性化合物及其在硅药物筛选中的应用

获取原文
获取原文并翻译 | 示例

摘要

We developed a new structure-based in-silico screening method using a negative image of a ligand-binding pocket and a multi-protein–compound interaction matrix. Based on the structure of the ligand pocket of the target protein, we designed a negative image, which consists of virtual atoms whose radii are close to those of carbon atoms. The virtual atoms fit the pocket ideally and achieve an optimal Coulomb interaction. A protein–compound docking program calculates the protein–compound interaction matrix for many proteins and many compounds including the negative image, which can be treated as a virtual compound. With specific attention to a vector of docking scores for a single compound with many proteins, we selected a compound whose score vector was similar to that of the negative image as a candidate hit compound. This method was applied to representative target proteins and showed high database enrichment with a relatively quick procedure.
机译:我们使用配体结合袋的负像和多种蛋白质-化合物相互作用矩阵开发了一种基于结构的新的计算机内筛选方法。基于目标蛋白的配体口袋的结构,我们设计了一个负像,它由半径接近碳原子半径的虚拟原子组成。虚拟原子理想地适合口袋并实现最佳库仑相互作用。蛋白质-化合物对接程序可以计算许多蛋白质和许多化合物(包括负像)的蛋白质-化合物相互作用矩阵,这些图像可以视为虚拟化合物。特别注意单个化合物与许多蛋白质的对接分数的向量,我们选择了一种分数向量与负像相似的化合物作为候选命中化合物。该方法已应用于代表性的靶蛋白,并以相对较快的程序显示出高数据库富集度。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号