The New Era of Drug Discovery: The Power of Computer-aided Drug Design (CADD)

Abstract

Drug design and discovery is a process that requires high financial cost, as time-consuming. For many years, this process was focused on empirical pharmacology. However, over the years, the approach target-based allowed a significant discovery in this field, initiating the rational design era. In view, to decrease the time and financial cost, the rational drug design benefited by increasing computer engineering and software development, computer-aided drug design (CADD) emerges as a promising alternative. Since the 1970s, this approach was able to identify many important and revolutionary compounds, like protease inhibitors, antibiotics, and others. Many anticancer compounds identified through this approach showed their importance, being CADD essential in any drug discovery campaign. Thus, this perspective paper will show the prominent success cases in this approach and the next stage of drug design. We believe that drug discovery will follow the progress in bioinformatics, using high-performance computing with molecular dynamics protocols faster and effectively. In addition, artificial intelligence and machine learning will be the next process in the rational design of new drugs. Here, we hope that this paper generates new ideas and instigates research groups worldwide to use these methods and stimulate progress in drug design.

Updates on Drug Designing Approach Through Computational Strategies: a Review

“…The computer-aided screening starts by preparing the database or library of compounds, such as the conversion of 2D structures into 3D, preparation of tautomer, stereoisomers, and other possible conformers [ 39 ]. It is also worthwhile to pre-filter the compounds with the help of several drug character evaluation rules and filters like Lipinski rule of five (Ro5), Ghose and Veber, etc.…”

Scaffold repositioning of spiro-acridine derivatives as fungi chitinase inhibitor by target fishing and in vitro studies

“…Currently, Computer-Aided Drug Design (CADD) methodologies are divided into two main classifications: Structure-Based Drug Design (SBDD) and Ligand-Based Drug Design (LBDD). LBDD is based on the design of small ligands with known activities, extracting information about their molecular characteristics 23 , 25 . On the other hand, SBDD is applied when 3D structural information on the molecular target is used to simulate intermolecular interactions with another molecule.…”

“…On the other hand, SBDD is applied when 3D structural information on the molecular target is used to simulate intermolecular interactions with another molecule. Many examples, such as inverse virtual screening, molecular docking, molecular dynamic simulations, are related 25 , 26 .…”

Identification of spiro-acridine derivatives as fungi chitinase inhibitor by target fishing and in vitro studies

“…Currently, Computer-Aided Drug Design (CADD) methodologies are divided into two main classi cations: Structure-Based Drug Design (SBDD) and Ligand-Based Drug Design (LBDD). LBDD is based on the design of small ligands with known activities, extracting information about their molecular characteristics [22,24]. On the other hand, SBDD is applied when 3D structural information on the molecular target is used to simulate intermolecular interactions with another molecule.…”

“…On the other hand, SBDD is applied when 3D structural information on the molecular target is used to simulate intermolecular interactions with another molecule. Many examples, such as inverse virtual screening, molecular docking, molecular dynamic simulations, are related [24,25].…”