Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines
| Autor: | Shankara Anand, Stephane Rodde, Suzanne Skolnik, Peter Gedeck, William A. Shirley, Mika Lindvall, Brian Kelley, Mai Nguyen, Yipin Lu, Weiping Jia |
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| Rok vydání: | 2019 |
| Předmět: |
010304 chemical physics
Chemistry General Chemical Engineering Torsion (mechanics) General Chemistry Library and Information Sciences 01 natural sciences 0104 chemical sciences Computer Science Applications Dissociation constant 010404 medicinal & biomolecular chemistry Computational chemistry Ionization 0103 physical sciences |
| Zdroj: | Journal of Chemical Information and Modeling. 59:4706-4719 |
| ISSN: | 1549-960X 1549-9596 |
| Popis: | The acid–base dissociation constant, pKa, is a key parameter to define the ionization state of a compound and directly affects its biopharmaceutical profile. In this study, we developed a novel app... |
| Databáze: | OpenAIRE |
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