Abstract
Molecular descriptors encode a wide variety of molecular information and have become the support of many contemporary chemoinformatic and bioinformatic applications. They grasp specific molecular features (e.g., geometry, shape, pharmacophores, or atomic properties) and directly affect computational models, in terms of outcome, performance, and applicability. This chapter aims to illustrate the impact of different molecular descriptors on the structural information captured and on the perceived chemical similarity among molecules. After introducing the fundamental concepts of molecular descriptor theory and application, a step-by-step retrospective virtual screening procedure guides users through the fundamental processing steps and discusses the impact of different types of molecular descriptors.
Original language | English |
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Title of host publication | Methods in Molecular Biology |
Publisher | Humana Press |
Pages | 171-209 |
Number of pages | 39 |
DOIs | |
Publication status | Published - 2018 |
Externally published | Yes |
Publication series
Name | Methods in Molecular Biology |
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Volume | 1825 |
ISSN (Print) | 1064-3745 |
Bibliographical note
Publisher Copyright:© 2018, Springer Science+Business Media, LLC, part of Springer Nature.
Keywords
- Chemical space
- Distance measure
- Mathematical chemistry
- Molecular descriptors
- Molecular similarity
- Similarity search
- Virtual screening
- Combinatorial Chemistry Techniques/methods
- Humans
- Models, Molecular
- Computational Biology/methods
- Algorithms
- Computer Simulation
- Drug Design