Tetko, Igor V. published the artcileApplication of ALOGPS to predict 1-octanol/water distribution coefficients, logP, and logD, of AstraZeneca in-house database, Recommanded Product: 4-((1H-Imidazol-1-yl)methyl)benzoic acid, the main research area is partition ALOGPS QSAR.
The ALOGPS 2.1 was developed to predict 1-octanol/water partition coefficients, logP, and aqueous solubility of neutral compounds An exclusive feature of this program is its ability to incorporate new user-provided data by means of self-learning properties of Associative Neural Networks. Using this feature, it calculated a similar performance, RMSE = 0.7 and mean average error 0.5, for 2569 neutral logP, and 8122 pH-dependent logD7.4, distribution coefficients from the AstraZeneca “”inhouse”” database. The high performance of the program for the logD7.4 prediction looks surprising, because this property also depends on ionization constants pKa. Therefore, logD7.4 is considered to be more difficult to predict than its neutral analog. We explain and illustrate this result and, moreover, discuss a possible application of the approach to calculate other pharmacokinetic and biol. activities of chems. important for drug development.
Journal of Pharmaceutical Sciences published new progress about Neural network modeling. 94084-75-0 belongs to class imidazoles-derivatives, name is 4-((1H-Imidazol-1-yl)methyl)benzoic acid, and the molecular formula is C11H10N2O2, Recommanded Product: 4-((1H-Imidazol-1-yl)methyl)benzoic acid.
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem