Visualization of a Multidimensional Descriptor Space

被引：0
|
作者：
Gaspar, Helena A. [1 ]
Baskin, Igor I. [2 ,3 ]
Varnek, Alexandre [1 ]
机构：
[1] Univ Strasbourg, UMR 7140, Lab Chemoinformat, 1 Rue Blaise Pascal, F-67000 Strasbourg, France
[2] Moscow MV Lomonosov State Univ, Fac Phys, Moscow 119991, Russia
[3] Kazan Fed Univ, Butlerov Inst Chem, Lab Chemoinformat, Kazan 420008, Russia
来源：
FRONTIERS IN MOLECULAR DESIGN AND CHEMIAL INFORMATION SCIENCE - HERMAN SKOLNIK AWARD SYMPOSIUM 2015: JURGEN BAJORATH | 2016年 / 1222卷
关键词：
DIMENSIONALITY; PREDICTION; INFORMATION; MAPS; SETS;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In this chapter, we review some concepts and techniques used to visualize chemical compounds represented as objects in a multidimensional descriptor space. Several modern dimensionality reduction techniques are compared with respect to their ability to visualize the data in 2D space, using as example a dataset of acetylcholinesterase inhibitors and their decoys.
引用
收藏
页码：243 / 267
页数：25
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