Bilgisayar Destekli İlaç Keşfi Üzerine Bakışlar

Year 2022, , 405 - 426, 30.12.2022

Kevser Kübra Kırboğa , Ecir Küçüksille

https://doi.org/10.55007/dufed.1103457

Abstract

İlaç geliştirme ve keşif süreci, hedef molekülün kritik seçiminden klinik sonrası pazar uygulamasına kadar 15 ila 20 yıl süren ve yaklaşık 1,5-2 milyar dolar gerektiren zorlu bir süreçtir. Bu süreçte, biyolojik aktiviteye sahip hedef öncü bileşikleri belirlemek ve optimize etmek için bir dizi hesaplamalı ilaç tasarım yöntemi kullanılır. Son yıllarda ilaç keşif sürecinin karmaşıklığı ve maliyeti göz önüne alındığında, bilgisayar destekli ilaç keşfi (CADD) geniş bir yelpazeye yayılmıştır. Bu gözden geçirme makalesi, ilaç şirketlerinin ve akademik araştırmaların ayrılmaz bir parçası haline gelen SBDD ve LBDD süreçleri de dahil olmak üzere CADD yöntemlerinin ayrıntılarına, amaçlarına, ilaç keşfindeki kullanımlarına, genel iş akışlarına, kullanılan araçlara, sınırlamalara ve geleceğine ilişkin bir genel bakış sunmaktadır.

Keywords

Bilgisayar destekli ilaç tasarımı, Yapı-aktivite İlişkisi, Keminformatik, Moleküler modelleme, Sanal tarama

Perspectives on Computer Aided Drug Discovery

Abstract

The drug development and discovery process are challenging, take 15 to 20 years, and require approximately 1.5-2 billion dollars, from the critical selection of the target molecule to post-clinical market application. Several computational drug design methods identify and optimize target biologically lead compounds. Given the complexity and cost of the drug discovery process in recent years, computer-assisted drug discovery (CADD) has spread over a broad spectrum. CADD methods support the discovery of target molecules, optimization of small target molecules, analysis, and development processes faster and less costly. These methods can be classified into structure-based (SBDD) and ligand-based (LBDD). SBDD begins the development process by focusing on the knowledge of the three-dimensional structure of the biological target. Finally, this review article provides an overview of the details, purposes, uses in developing drugs, general workflows, tools used, limitations, and future of CADD methods, including the SBDD and LBDD processes that have become an integral part of pharmaceutical companies and academic research.

Keywords

Computer-aided drug design, Structure-activity relationship, Cheminformatics, Molecular modeling, Virtual screening

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