Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling

Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling

The performance of quantitative structure−activity relationship (QSAR) models largely depends on the relevance of the selected molecular representation used as input data matrices. This work presents a thorough comparative analysis of two main categories of molecular representations (vecto...

Full description

Bibliographic Details
Main Authors: Samina Kausar, Andre O. Falcao
Format: Article
Language:English
Published: MDPI AG 2019-04-01
Series:Molecules
Subjects:
QSAR modeling
non-contiguous atom matching structure similarity—NAMS
metric space
vector space
PCA
feature selection
random forest
support vector machines
Online Access:https://www.mdpi.com/1420-3049/24/9/1698

Internet

https://www.mdpi.com/1420-3049/24/9/1698

Similar Items