Prediction of physicochemical properties based on neural network modelling

Decision Support Systems for Pharmaceutical Formulation Development Based on Artificial Neural Networks

“…et al, 1997;Polański, 2003;Taskinen & Yliruusi, 2003), pharmacoeconomics and epidemiology (Polak & Mendyk, 2004;Kolarzyk et al, 2006), in vitro in vivo correlation (Dowell et al, 1999) and pharmaceutical technology (Behzadia et al 2009;Hussain et al, 1991;Bourquin et al, 1998aBourquin et al, , 1998bBourquin et al, , 1998cChen et al, 1999;Gašperlin et al, 2000;Kandimalla et al, 1999;Mendyk & Jachowicz, 2005Rocksloh et al, 1999;Takahara et al, 1997;Takayama et al, 2003;Türkoğlu et al, 1995).…”

Determining the optimal size of small molecule mixtures for high throughput NMR screening

“…Clearly, identifying a few thousand mixtures composed of 50-100 compounds that are: (i) nonreactive, (ii) stable, (iii) don't aggregate or form micelle-like structures, (iv) maintain a reasonable solubility detectable by NMR, (v) are structurally diverse and (vi) don't negatively impact the stability of proteins is an extremely challenging endeavor. Most of these factors are not reliably or readily predictable from the simple knowledge of the compounds structure (Cheng and Merz, 2003;Chen et al, 2002;Taskinen and Yliruusi, 2003;Hann et al, 1999). Additionally, experimental data is very limited especially given the large number of novel compounds that comprise most corporate chemical libraries (Klan and Jindrich, 2000).…”

Artificial Neural Network for Compositional Ionic Liquid Viscosity Prediction

“…[33][34][35] A complete list of properties has been presented that have been analyzed in the literature using different approaches to artificial neural networks. 36 Properties such as boiling point, critical temperature, critical pressure, vapor pressure, heat capacity, enthalpy of sublimation, heat of vaporization, density, surface tension, viscosity, thermal conductivity, and acentric factor, among others, were thoroughly reviewed. Applications of neural networks to mixture properties (PTV properties, vapor liquid equilibrium, activity coefficients) have been also presented in other publications.…”