Quantitative structure activity relationship (QSAR)
analysis was applied to a series of amino-pyrimidine derivatives as PknB
inhibitors using a combination of various physicochemical and quantum
descriptors. A multiple linear regression (MLR) procedure was used to model the
relationships between molecular descriptors and the chemotherapeutic activity
of the amino-pyrimidine derivatives. Good agreement between experimental and
predicted activity values, obtained in the validation procedure, indicated the
good quality of the derived QSAR model. The statistically
significant best QSAR model has a cross validated correlation coefficient R2CV=
0.973 and external predictive ability of prediction R2 = 0.778 was
developed by MLR. The proposed model has good robustness and
predictability when verified by internal and external validation.
Birincil Dil | İngilizce |
---|---|
Konular | Kimya Mühendisliği |
Bölüm | Research Article |
Yazarlar | |
Yayımlanma Tarihi | 15 Aralık 2018 |
Gönderilme Tarihi | 21 Şubat 2018 |
Yayımlandığı Sayı | Yıl 2018 Cilt: 2 Sayı: 2 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)