Pan, Xiaolin; Wang, Hao; Li, Cuiyu; Zhang, John Z. H.; Ji, Changge published the artcile< MolGpka: A Web Server for Small Molecule pKa Prediction Using a Graph-Convolutional Neural Network>, Related Products of 350-03-8, the main research area is web server MolGpka small mol pKa prediction neural network.
PKa is an important property in the lead optimization process since the charge state of a mol. in physiol. pH plays a critical role in its biol. activity, solubility, membrane permeability, metabolism, and toxicity. Accurate and fast estimation of small mol. pKa is vital during the drug discovery process. We present MolGpKa, a web server for pKa prediction using a graph-convolutional neural network model. The model works by learning pKa related chem. patterns automatically and building reliable predictors with learned features. ACD/pKa data for 1.6 million compounds from the ChEMBL database was used for model training. We found that the performance of the model is better than machine learning models built with human-engineered fingerprints. Detailed anal. shows that the substitution effect on pKa is well learned by the model. MolGpKa is a handy tool for the rapid estimation of pKa during the ligand design process. The MolGpKa server is freely available to researchers and can be accessed at https://xundrug.cn/molgpka.
Journal of Chemical Information and Modeling published new progress about Aliphatic acids Role: PRP (Properties), THU (Therapeutic Use), BIOL (Biological Study), USES (Uses). 350-03-8 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO, Related Products of 350-03-8.