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Computing Chemistry

Computers + Chemists = Improved Health

What do you get when you mix computers and chemists? A host of new medicines, new materials and a deeper understanding of all the chemicals in and around us. From understanding how molecules work inside our bodies to engineering better ways to make products we consume, computers play a crucial role in the chemistry of health. For example, drug chemists are using a suite of computational tools to improve the many steps of drug discovery, speeding the delivery of cheaper and more effective medicines to a drug store near you.

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Inhibitor that binds to key sites (dark blue) on the human multidrug resistance protein. Credit: John Wise, Southern Methodist University.Computation Aids Drug Discovery | 8/29/2012
Learn about different computational approaches that aid the design of new drugs.

MedicinesUnderstanding Gene-Drug Interactions | 4/19/12
A computational biologist is using computing technology to better understand how genes can affect the body's response to medicines as well as how those medicines interact with each other.

John Pople. Credit: Northwestern UniversityThe Legacy of John Pople | 1/27/11
A Nobel Prize-winning computational approach has helped chemists learn about the structures and properties of molecules.

Like the map of a city's subway system, there are multiple crossover points among different drug target 'lines.' Credit: David Barker and Anna Rochester, San Francisco ExploratoriumPredicting Side Effects and Repurposing Drugs | 11/16/09
Scientists search for drugs' close contacts inside the body and predict unwanted interactions.

Computational advances could help natural product chemists study ring-shaped nonribosomal peptides, a class of natural compounds that could yield or inspire new pharmaceuticals. Credit: University of California, San DiegoNew Drugs: Getting More Out of Nature | 7/16/09
Computational tools could make it easier to turn natural compounds collected in oceans and forests into candidates for drug development.

Model of the REL1 enzyme (in pink and purple ribbon) interacting with an RNA substrate (gold ribbon). An ATP molecule, which is necessary for the enzyme's activity, is bound to REL1. Courtesy of Rommie Amaro and J. Andrew McCammon. Virtual Screening Leads to Real Progress in Drug Design | 10/28/08
Researchers develop a new computational approach that screens molecules to find potential drugs for treating sleeping sickness.

Drug-like molecules (black) can often bind to a protein (colored) in different ways to alter function. For more details, see the structure summary from the Protein Data Bank. Credit: Katrina Lexa Now Open for Drug Chemistry | Date: 10/10/08
By getting back to the basics, a new project plans to give computer-aided drug design a boost.

Gus RosaniaQ&A: Gus Rosania on Virtual Drug Development | 8/13/2008
Pharmaceutical scientist Gus Rosania studies how small molecules, like those found in oral medications, produce the desired effect.

This page last reviewed on August 29, 2012