SimBoost: a read-across approach for predicting drug–target binding affinities using gradient boosting machines

SimBoost: a read-across approach for predicting drug–target binding affinities using gradient boosting machines

Abstract Computational prediction of the interaction between drugs and targets is a standing challenge in the field of drug discovery. A number of rather accurate predictions were reported for various binary drug–target benchmark datasets. However, a notable drawback of a binary representation of in...

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Bibliographic Details
Main Authors: Tong He, Marten Heidemeyer, Fuqiang Ban, Artem Cherkasov, Martin Ester
Format: Article
Language:English
Published: BMC 2017-04-01
Series:Journal of Cheminformatics
Subjects:
Read-across
Gradient boosting
Drug–target interaction
Prediction interval
Applicability Domain
QSAR
Online Access:http://link.springer.com/article/10.1186/s13321-017-0209-z

Internet

http://link.springer.com/article/10.1186/s13321-017-0209-z

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