We introduce a family of positive definite kernels specifically optimized for the manipulation of 3D structures of molecules with kernel methods. The kernels are based on the comparison of the three-point pharmacophores present in the 3D structures of molecules, a set of molecular features known to be particularly relevant for virtual screening applications. We present a computationally demanding exact implementation of these kernels, as well as fast approximations related to the classical fingerprint-based approaches. Experimental results suggest that this new approach is competitive with state-of-the-art algorithms based on the 2D structure of molecules for the detection of inhibitors of several drug targets.

译文

:我们介绍了一系列正定内核,这些内核已针对使用内核方法处理分子的3D结构进行了专门优化。内核基于分子3D结构中存在的三点药效基团的比较,这是已知与虚拟筛选应用特别相关的一组分子特征。我们提出了对这些内核的计算要求很高的精确实现,以及与基于经典指纹的方法有关的快速逼近。实验结果表明,这种新方法与基于分子2D结构的最新算法可检测多种药物靶标的抑制剂相比具有竞争优势。

+1
+2
100研值 100研值 ¥99课程
检索文献一次
下载文献一次

去下载>

成功解锁2个技能,为你点赞

《SCI写作十大必备语法》
解决你的SCI语法难题!

技能熟练度+1

视频课《玩转文献检索》
让你成为检索达人!

恭喜完成新手挑战

手机微信扫一扫,添加好友领取

免费领《Endnote文献管理工具+教程》

微信扫码, 免费领取

手机登录

获取验证码
登录