Moleküler Modelleme ve Bilgisayar Destekli İlaç Tasarımı: İlaç Araştırmalarında Yer Alan Her Bilim İnsanının İhtiyaç Duyduğu ve Kolayca Edinebileceği Beceri Seti

Year 2020, Volume: 40 Issue: 1, 34 - 47, 01.01.2020

Suat Sarı

Abstract

Moleküler modellemede son birkaç on yıldır tanıklık ettiğimiz baş döndürücü gelişmeler ilerleyen bilgisayar ve enformasyon teknolojileri ile birlikte gerçekleşmektedir. Bilgisayar destekli ilaç tasarımı (BDİT), bir kimyasalın ilaca dönüştürülmesi için gerekli zaman ve masraflar göz önüne alındığında, muhtemelen moleküler modellemenin en önemli alanıdır. Mevcut derlemede BDİT’nın farklı aşamalarındaki moleküler modelleme yöntemleri, araçları ve uygulamalarına, bazı başarı hikayelerine de atıfta bulunularak odaklanılmıştır. Ayrıca, farklı amaçlar için kullanılan faydalı veri tabanları ve ticari olmayan yazılımlar tanıtılmıştır. Derleme, bu yöntemlerle ilgili, ilaç araştırmalarının herhangi bir alanında görev alan bilim insanlarına fikir vermeyi ve herkesin bu yöntemlerden, mevcut çok sayıda ücretsiz yazılım ve dokümantasyon ile en iyi şekilde faydalanabileceğini göstermeyi amaçlamaktadır.

Keywords

moleküler modelleme, ilgisayar destekli ilaç tasarımı, sanal aktivite tarama, moleküler kenetleme, farmakofor modelleme, ADMET tahmini

Molecular Modelling and Computer Aided Drug Design: The Skill Set Every Scientist in Drug Research Needs and Can Easily Get

Abstract

The overwhelming advances we have been witnessing in molecular modelling for a couple of decades go hand in hand with the booming computer and information technologies. Computer-aided drug design (CADD) is probably the most important field of molecular modelling given the time scale and cost of turning a chemical entity into an approved drug. In this review we provide a brief definition of molecular modelling and CADD with historical corner stones. In this review methods, tools, and applications of molecular modelling in different stages of CADD were focused on by referring to a number of success stories. Useful data bases and non-commercial software for different purposes are also introduced. The review aims to provide a glimpse of these methods for scientists taking part in any field of drug research and to show that everyone can and should make the best of these methods with a vast amount of available free tools and documentation.

Keywords

molecular modelling, computer-aided drug design, virtual screening, molecular docking, pharmacophore modelling, shape similarity, molecular dynamics simulations, ADMET prediction

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