부산대학교 도서관

Computer Aided Drug Discovery (CADD) has become a vital tool for the rapid identification of new candidate molecules prior to their chemical synthesis and screening. For precarious lifestyle diseases such as various types of carcinoma, CADD offers a fast and cost-effective approach for development of therapeutic drugs. Advancement in the molecular modelling systems enabled easier identification of the target, along with visualisation and interpretation of target-ligand interactions. This review highlights in silico drug design and development strategies with detailed description of the various approaches like classical variable selection and artificial intelligence which are used to select molecular descriptors. This study also critically evaluates the different molecular docking approaches like SLIDE, GLIDE, FlexX-Pharm, GOLD, AutoDock, FRED and the more frequently used ones like HADDOCK, AutoDock Vina and UCSF DOCK for anti-cancer drug development. Since cancer is a heterogeneous disease drug discovery becomes excessively complex. Bioinformatics therefore play a major role in a step wise drug discovery process in a lesser time and a cost efficient manner. [ABSTRACT FROM AUTHOR]