Add to ORKG© 2016 American Chemical Society.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
Chemical space is a concept to organize molecular diversity by postulating that different molecules ...
Exploration of chemical space is an important part of the drug discovery pro- cess and its importanc...
Bridging chemical and biological space is the key to drug discovery and development. Typically, chem...
© 2016 American Chemical Society.In this chapter, we review some concepts and techniques used to vis...
One popular method for the representation and characterization of chemical structure is through the ...
Analyzing chemical datasets is a challenging task for scientific researchers in the field of chemoin...
BACKGROUND Similarly to the periodic table for elements, chemical space offers an organizing prin...
We previously presented a technique for structure-activity relation-ship (SAR) analyses of biochemic...
In this paper, local and global intrinsic dimensionality estimation methods are reviewed. The aim of...
The purpose of this thesis was to design and implement a hierarchical approach to visualization of t...
The goal of this master thesis is to develop and validate a visual data-mining approach suitable for...
In this study, biologically relevant areas of the chemical space were analyzed using ChemGPS-NP. Thi...
The recent general availability of low-cost virtual reality headsets and accompanying three-dimensio...
Visualizing chemical spaces streamlines the analysis of molecular datasets by reducing the informati...
The recent general availability of low-cost virtual reality headsets, and accompanying 3D engine sup...
Chemical space is a concept to organize molecular diversity by postulating that different molecules ...
Exploration of chemical space is an important part of the drug discovery pro- cess and its importanc...
Bridging chemical and biological space is the key to drug discovery and development. Typically, chem...
© 2016 American Chemical Society.In this chapter, we review some concepts and techniques used to vis...
One popular method for the representation and characterization of chemical structure is through the ...
Analyzing chemical datasets is a challenging task for scientific researchers in the field of chemoin...
BACKGROUND Similarly to the periodic table for elements, chemical space offers an organizing prin...
We previously presented a technique for structure-activity relation-ship (SAR) analyses of biochemic...
In this paper, local and global intrinsic dimensionality estimation methods are reviewed. The aim of...
The purpose of this thesis was to design and implement a hierarchical approach to visualization of t...
The goal of this master thesis is to develop and validate a visual data-mining approach suitable for...
In this study, biologically relevant areas of the chemical space were analyzed using ChemGPS-NP. Thi...
The recent general availability of low-cost virtual reality headsets and accompanying three-dimensio...
Visualizing chemical spaces streamlines the analysis of molecular datasets by reducing the informati...
The recent general availability of low-cost virtual reality headsets, and accompanying 3D engine sup...
Chemical space is a concept to organize molecular diversity by postulating that different molecules ...
Exploration of chemical space is an important part of the drug discovery pro- cess and its importanc...
Bridging chemical and biological space is the key to drug discovery and development. Typically, chem...