Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies
We present machine learning (ML) models for hydrogen bond acceptor (HBA) and hydrogen bond donor (HBD) strengths. Quantum chemical (QC) free energies in solution for 1:1 hydrogen-bonded complex formation to the reference molecules 4-fluorophenol and acetone serve as our target values. Our acceptor a...
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Published in | Journal of cheminformatics Vol. 11; no. 1; pp. 59 - 16 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Cham
Springer International Publishing
11.09.2019
Springer Nature B.V BMC |
Subjects | |
Online Access | Get full text |
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