CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method
Background: Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined machine learning and molecular modeling approach...
Main Authors: | Cong, G. (Author), Domeniconi, G. (Author), Kang, S.-G (Author), Yang, C.-C (Author), Zhang, L. (Author), Zhou, R. (Author) |
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Format: | Article |
Language: | English |
Published: |
BioMed Central Ltd
2021
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Subjects: | |
Online Access: | View Fulltext in Publisher |
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