A machine learning based intramolecular potential for a flexible organic molecule
Keyword(s):
Here, we employ the kernel regression machine learning technique to construct an analytical potential that reproduces the quantum mechanical potential energy surface of a small, flexible, drug-like molecule, 3-(benzyloxy)pyridin-2-amine.
2016 ◽
Vol 144
(3)
◽
pp. 034303
◽
Keyword(s):
Keyword(s):
2019 ◽
Vol 21
(24)
◽
pp. 13347-13355
◽
2010 ◽
Vol 132
(7)
◽
pp. 074108
◽
Keyword(s):
2002 ◽
Vol 107
(3)
◽
pp. 147-153
◽
Keyword(s):
2013 ◽
Vol 138
(21)
◽
pp. 214306
◽
2018 ◽
Vol 20
(6)
◽
pp. 3925-3938
◽
2009 ◽
Vol 113
(52)
◽
pp. 14952-14960
◽
2012 ◽
Vol 14
(11)
◽
pp. 3915
◽