CORAL: Monte Carlo based global QSAR modelling of Bruton tyrosine kinase inhibitors using hybrid descriptors was written by Ahmadi, S.;Lotfi, S.;Afshari, S.;Kumar, P.;Ghasemi, E.. And the article was included in SAR and QSAR in Environmental Research in 2021.Application In Synthesis of 5-Phenylpyridin-2-ol This article mentions the following:
Global QSAR modeling was performed to predict the pIC50 values of 233 diverse heterocyclic compounds as BTK inhibitors with the Monte Carlo algorithm of CORAL software using the DCW hybrid descriptors extracted from SMILES notations of mols. The dataset of 233 BTK inhibitors was randomly split into training, invisible training, calibration and validation sets. The index of ideality of correlation was also applied to build and judge the predictability of the QSAR models. Eight global QSAR models based on the hybrid optimal descriptor using two target functions, i.e.TF1 (WIIC = 0) and TF2 (WIIC = 0.2) have been constructed. The statistical parameters of QSAR models computed by TF2 are more reliable and robust and were used to predict the pIC50 values. The model constructed for split 4 via TF2 is regarded as the best model and the numerical values of r2Train, r2Valid, Q2Train and Q2Valid are equal to 0.7981, 0.7429, 0.7898 and 0.6784, resp. By internal and external validation techniques, the predictability and reliability of the designed models have been assessed. The structural attributes responsible for the increase and decrease of pIC50 of BTK inhibitors were also identified. In the experiment, the researchers used many compounds, for example, 5-Phenylpyridin-2-ol (cas: 76053-45-7Application In Synthesis of 5-Phenylpyridin-2-ol).
5-Phenylpyridin-2-ol (cas: 76053-45-7) belongs to pyridine derivatives. Pyridine is diamagnetic and has a diamagnetic susceptibility of −48.7 × 10−6 cm3·mol−1.The molecular electric dipole moment is 2.2 debyes. The standard enthalpy of formation is 100.2 kJ·mol−1 in the liquid phase and 140.4 kJ·mol−1 in the gas phase. Pyridine groups exist in countless molecules, and their applications include catalysis, drug design, molecular recognition, and natural product synthesis.Application In Synthesis of 5-Phenylpyridin-2-ol