Alvascience: A New Software Suite for the QSAR Workflow Applied to the Blood–Brain Barrier Permeability

Alvascience: A New Software Suite for the QSAR Workflow Applied to the Blood–Brain Barrier Permeability

Quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship (QSPR) are established techniques to relate endpoints to molecular features. We present the Alvascience software suite that takes care of the whole QSAR/QSPR workflow necessary to use models to predi...

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Bibliographic Details
Main Authors: Andrea Mauri, Matteo Bertola
Format: Article
Language:English
Published: MDPI AG 2022-10-01
Series:International Journal of Molecular Sciences
Subjects:
quantitative structure–activity relationship
machine learning
data curation
molecular descriptors
model validation
model deployment
Online Access:https://www.mdpi.com/1422-0067/23/21/12882

Internet

https://www.mdpi.com/1422-0067/23/21/12882

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