The Development of Models Based on Linear and Nonlinear Multivariate Methods to Predict ADMEPK Properties Using Physicochemical Properties of Kinase, Protease Inhibitors, and GPCR Antagonists
المؤلفون المشاركون
المصدر
International Journal of Medicinal Chemistry
العدد
المجلد 2013، العدد 2013 (31 ديسمبر/كانون الأول 2013)، ص ص. 1-6، 6ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2013-03-19
دولة النشر
مصر
عدد الصفحات
6
التخصصات الرئيسية
الملخص EN
Oral bioavailability of a drug compound is the significant property for potential drug candidates.
Measuring this property can be costly and time-consuming.
Quantitative structure-property relationships (QSPRs) are used to estimate the percentage of oral bioavailability, and they are an attractive alternative to experimental measurements.
A data set of 217 drug and drug-like compounds with measured values of the percentage of oral bioavailability taken from the small molecule ChemBioBase database was used to develop and test a QSPR model.
Descriptors were calculated for the compounds using Codessa 2.1 tool.
Nonlinear general regression neural network model was generated using the DTREG predictive modeling program software.
The calculated percentage of oral bioavailability model performs well, with root-mean-square (rms) errors of 4.55% oral bioavailability units for the training set, 14.32% oral bioavailability units for the test set, and 19.12% oral bioavailability units for the external prediction set.
Given the structural diversity and bias of the data set, this is a good first attempt at modeling oral bioavailability using QSPR methods.
The model can be used as a potential virtual screen or property estimator.
With a larger data supply less biased toward the high end values of the percentage of oral bioavailability, a more successful model could likely be developed.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Bakasta, Deepu& Shambhu, M. G.. 2013. The Development of Models Based on Linear and Nonlinear Multivariate Methods to Predict ADMEPK Properties Using Physicochemical Properties of Kinase, Protease Inhibitors, and GPCR Antagonists. International Journal of Medicinal Chemistry،Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-476195
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Bakasta, Deepu& Shambhu, M. G.. The Development of Models Based on Linear and Nonlinear Multivariate Methods to Predict ADMEPK Properties Using Physicochemical Properties of Kinase, Protease Inhibitors, and GPCR Antagonists. International Journal of Medicinal Chemistry No. 2013 (2013), pp.1-6.
https://search.emarefa.net/detail/BIM-476195
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Bakasta, Deepu& Shambhu, M. G.. The Development of Models Based on Linear and Nonlinear Multivariate Methods to Predict ADMEPK Properties Using Physicochemical Properties of Kinase, Protease Inhibitors, and GPCR Antagonists. International Journal of Medicinal Chemistry. 2013. Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-476195
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-476195
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر