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İlaç Tasarımında Yüksek Başarımlı Hesaplama ile Yüksek Etkinlik
Thursday, June 17, 2021 -
2:00 PM
Monday, June 14, 2021
Tuesday, June 15, 2021
Wednesday, June 16, 2021
Thursday, June 17, 2021
2:00 PM
İlaç Tasarımında Yüksek Başarımlı Hesaplama ile Yüksek Etkinlik
-
İlke Uğur Marion
(ODTÜ Kimya Bölümü, Ankara - Meddenovo)
İlaç Tasarımında Yüksek Başarımlı Hesaplama ile Yüksek Etkinlik
İlke Uğur Marion
(ODTÜ Kimya Bölümü, Ankara - Meddenovo)
2:00 PM - 3:30 PM
Modern akılcı ilaç tasarımının birinci aşamasında ilaç adayının hedefi inhibe etme potansiyeli hesaplamalı kimya yöntemleri ile test ve valide edilir. Hedef validasyonu ne kadar kusursuz yapılırsa, ilaç keşfinin takip eden aşamalarındaki maliyet ve zahmet o kadar azalır. İlaç modellemelerinde etkinliği artırmak için ilacın ve hedef proteinin birden fazla hesaplamalı kimya yöntemi kullanılarak detaylı şekilde incelenmesi gerekir. Bu yöntemlerin en yaygın olanları moleküler yanaştırma ve yüksek başarımlı hesaplama araçlarından faydalandığımız moleküler dinamik yöntemlerdir. Toplantımıza en yaygın ilaç yanaştırma (docking) programlarından biri ile yapacağımız uygulama ile başlayacağız. Ardından bu programdan gelen sonuçları beraber yorumlayacak ve geliştireceğiz. Moleküler dinamik yöntemlerinin ilaç tasarımında nasıl kullanılacağına dair örnekleri göreceğiz. Örnekleme nasıl yapılır, simülasyon süresi ne kadar olmalıdır, simülasyon sonuçları nasıl analiz edilir sorularına yanıt arayacağımız egzersizlerle toplantımızı sonlandıracağız.
