Molecular modeling: A powerful tool for drug design and molecular docking |
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| Authors: | Email author" target="_blank">Rama?Rao?NadendlaEmail author |
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| Institution: | (1) Siddhartha College of Pharmaceutical Sciences, Polyclinic Road, 520 010 Vijayawada, India |
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| Abstract: | Molecular modeling has become a valuable and essential tool to medicinal chemists in the drug design process. Molecular modeling
describes the generation, manipulation or representation of three-dimensional structures of molecules and associated physico-chemical
properties. It involves a range of computerized techniques based on theoretical chemistry methods and experimental data to
predict molecular and biological properties. Depending on the context and the rigor, the subject is often referred to as ‘molecular
graphics’, ‘molecular visualizations’, ‘computational chemistry’, or ‘computational quantum chemistry’. The molecular modeling
techniques are derived from the concepts of molecular orbitals of Hückel, Mullikan and ‘classical mechanical programs’ of
Westheimer, Wiberg and Boyd. |
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| Keywords: | Molecular modeling molecular docking drug design computational chemistry molecular visulatization |
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