TY - JOUR
T1 - Estimation of melting temperature of molecular cocrystals using artificial neural network model
AU - Gamidi, Rama Krishna
AU - Rasmuson, Åke C.
N1 - Publisher Copyright:
© 2016 American Chemical Society.
PY - 2017/1/4
Y1 - 2017/1/4
N2 - A quantitative structure−activity relationship model has been constructed by artificial neural networks for estimation of melting temperature (Tm) of molecular cocrystals (CCs). On the basis of a literature analysis using SciFinder and Cambridge Structural Database softwares, a database has been created of CCs for four active pharmaceutical ingredients, namely, caffeine, theophylline (THP), nicotinamide (NA), and isonicotinamide (INA). In total, of 61 CCs were included: 14-CAF, 9-THP, 29-INA, and 9-NA. A good correlation was obtained with ANNs to quantify the Tm of the CCs with respect to various coformers. The training process was completed with an average relative error of 2.38%, whereas the relative error for the validation set was 2.89%.
AB - A quantitative structure−activity relationship model has been constructed by artificial neural networks for estimation of melting temperature (Tm) of molecular cocrystals (CCs). On the basis of a literature analysis using SciFinder and Cambridge Structural Database softwares, a database has been created of CCs for four active pharmaceutical ingredients, namely, caffeine, theophylline (THP), nicotinamide (NA), and isonicotinamide (INA). In total, of 61 CCs were included: 14-CAF, 9-THP, 29-INA, and 9-NA. A good correlation was obtained with ANNs to quantify the Tm of the CCs with respect to various coformers. The training process was completed with an average relative error of 2.38%, whereas the relative error for the validation set was 2.89%.
UR - http://www.scopus.com/inward/record.url?scp=85029679467&partnerID=8YFLogxK
U2 - 10.1021/acs.cgd.6b01403
DO - 10.1021/acs.cgd.6b01403
M3 - Article
AN - SCOPUS:85029679467
SN - 1528-7483
VL - 17
SP - 175
EP - 182
JO - Crystal Growth and Design
JF - Crystal Growth and Design
IS - 1
ER -