Predictions will be made based on the improved methods of Viswanadhan for both logP and logD!
The "Partitioning Group" can predict the pH-dependent logD values in addition to the water/octanol partition coefficient. Predictions are based on the improved methods of Viswanadhan et al. for both logP and logD. The modifications applied include the redefinition of selected atom types (especially sulfur, carbon, nitrogen, and metal atoms) to adjust for electronic delocalization and consideration of ionization forms. 【Features】 ■ Predicts pH-dependent logD values in addition to the water/octanol partition coefficient ■ Predictions are based on the improved methods of Viswanadhan et al. for both logP and logD ■ The logP value of zwitterions is calculated from logD at the isoelectric point ■ Just as logD values are pH-dependent, logD calculations rely on the method for predicting pKa *For more details, please refer to the PDF document or feel free to contact us.
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【Usage Types】 ■ As a plugin for Marvin Sketch ■ As the cxcalc command line tool ■ As a feature of Chemical Terms ■ Utilized in custom applications using various APIs such as Java, .NET, and Microservices *For more details, please refer to the PDF document or feel free to contact us.
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【Purpose】 ■ Prediction of logP, prediction of log, calculation of HLB (Hydrophilic Lipophilic Balance) 【Usage】 ■ As a plugin for Marvin Sketch ■ As a cxcalc command line tool ■ As a feature of Chemical Terms ■ Utilized in custom applications using various APIs such as Java, .NET, Microservice, etc. * For more details, please refer to the PDF document or feel free to contact us.
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Patocoa Inc. is a specialized company in drug discovery support systems. We are also focused on improving and streamlining compliance-related operations concerning regulated substances, and we have provided various solutions primarily to pharmaceutical companies, as well as chemical companies, universities, and government agencies. We contribute to accelerating drug discovery and reducing costs with our cutting-edge cheminformatics systems.