3D analysis of the binding sites for predicting binding affinities in drug design

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Tezin Türü: Yüksek Lisans

Tezin Yürütüldüğü Kurum: Orta Doğu Teknik Üniversitesi, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümü, Türkiye

Tezin Onay Tarihi: 2014

Öğrenci: ALİ OSMAN ATAÇ

Danışman: FERDA NUR ALPASLAN

Özet:

Understanding the interaction between drug molecules and proteins is one of the main challenges in drug design. Several tools have been developed recently to decrease the complexity of the process. Artificial intelligence and machine learning methods have promising results in predicting the affinities. Recently, accurate estimations have been performed by extracting the electrostatic potentials from images of the drug-protein binding sites which were generated by autodocking simulator. In this study, a new algorithm has been implemented, which is a modified version of CIFAP, to predict binding affinities of CheckPoint Kinase1 and Caspase3 inhibitors.