title: Computer Aided Drug Design: Success and Limitations.
abstract: Over the last few decades, computer-aided drug design has emerged as a powerful technique playing a crucial role in the development of new drug molecules. Structure-based drug design and ligand-based drug design are two methods commonly used in computer-aided drug design. In this article, we discuss the theory behind both methods, as well as their successful applications and limitations. To accomplish this, we reviewed structure based and ligand based virtual screening processes. Molecular dynamics simulation, which has become one of the most influential tool for prediction of the conformation of small molecules and changes in their conformation within the biological target, has also been taken into account. Finally, we discuss the principles and concepts of molecular docking, pharmacophores and other methods used in computer-aided drug design.
authors.affiliation: School of Biotechnology, Yeungnam University, Gyeongsan, 712749, Republic of Korea. mohdhassanbaig@gmail.com.
authors.forename: Mohammad Hassan
authors.initials: MH
authors.lastname: Baig
authors.forename: Khurshid
authors.initials: K
authors.lastname: Ahmad
authors.forename: Sudeep
authors.initials: S
authors.lastname: Roy
authors.forename: Jalaluddin Mohammad
authors.initials: JM
authors.lastname: Ashraf
authors.forename: Mohd
authors.initials: M
authors.lastname: Adil
authors.forename: Mohammad Haris
authors.initials: MH
authors.lastname: Siddiqui
authors.forename: Saif
authors.initials: S
authors.lastname: Khan
authors.forename: Mohammad Amjad
authors.initials: MA
authors.lastname: Kamal
authors.forename: Ivo
authors.initials: I
authors.lastname: Provazník
authors.affiliation: School of Biotechnology, Yeungnam University, Gyeongsan, 712749, Republic of Korea. inhochoi@ynu.ac.kr.
authors.forename: Inho
authors.initials: I
authors.lastname: Choi
mesh_terms: D017076:Computer-Aided Design; D015195:Drug Design; D006801:Humans; D008024:Ligands; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation
chemical_list: D008024:Ligands