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Current Computer-Aided Drug Design

Author(s): Kuldeep Singh*, Bharat Bhushan and Bhoopendra Singh

DOI: 10.2174/1573409920666230914123005

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Advances in Drug Discovery and Design using Computer-aided Molecular Modeling

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Abstract

Computer-aided molecular modeling is a rapidly emerging technology that is being used to accelerate the discovery and design of new drug therapies. It involves the use of computer algorithms and 3D structures of molecules to predict interactions between molecules and their behavior in the body. This has drastically improved the speed and accuracy of drug discovery and design. Additionally, computer-aided molecular modeling has the potential to reduce costs, increase the quality of data, and identify promising targets for drug development. Through the use of sophisticated methods, such as virtual screening, molecular docking, pharmacophore modeling, and quantitative structure-activity relationships, scientists can achieve higher levels of efficacy and safety for new drugs. Moreover, it can be used to understand the activity of known drugs and simplify the process of formulating, optimizing, and predicting the pharmacokinetics of new and existing drugs. In conclusion, computer-aided molecular modeling is an effective tool to rapidly progress drug discovery and design by predicting the interactions between molecules and anticipating the behavior of new drugs in the body.

Keywords: Computer-aided molecular modeling, virtual screening, quantitative structure-activity relationship (QSAR), molecular dynamics simulation, drug design optimization, pharmacophore modeling.

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