MOLECULAR MODELING and DRUG DESIGN

Several programs have specialized functions for fields such as:

* Synthesis
* Toxicology
* Structure determination
* X-ray crystallography
* NMR

Studies undertaken with modern computational techniques may be organized along the three axes of molecular modeling:

* The first axis is simply the size of the system
- Number of atoms
* The second axis is the accuracy, or resolution with which we wish to determine the result
* The third axis is the time it takes for the event under study to occur

Molecular modelling softwares enabled scientists to visualize the compounds they worked with as early as the 1970s.

Interactive devices allow scientists to virtually “push” a ligand into its target’s active site to develop a better understanding of its interaction.

Energy minimization is the process of changing the geometry of a structure to reduce its energy

* Lower energy states are of interest because molecules preferentially adopt them.

Molecular modeling provides an array of valuable tools for drug design and analysis

Simple visualization of molecules and easy access to structural databases have become essential components on the desktop of medicinal chemist

New techniques:

* Computational enzymology
* Genomic and proteomic search engines promise extension of the range of molecular modelling tools.

The extensibility of computational chemistry will ensure that it will continue to have a vital role in visualizing and organizing our understanding of molecular interactions.

Eric Billings-
This is a brief information about drug design and molecular modelling

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