Computational biology for drug discovery

Drug design software
Synopsis The role of computers in drug discovery depends on just how much is known about the target macromolecule.
If atomic detail of the receptor is known, binding free energy differences between drug variants may be computed..
How does bioinformatics help in drug discovery?
Bioinformatics can speed up the identification of therapeutic targets, screening drug candidates, and refinement of those candidates.
It can also make it easier to characterise side effects and anticipate drug resistance..
How is bioinformatics used in drug discovery?
Bioinformatics can speed up the identification of therapeutic targets, screening drug candidates, and refinement of those candidates.
It can also make it easier to characterise side effects and anticipate drug resistance..
What is the role of computational biology in drug development?
In drug discovery, contributions of computational biology include the characterization of ligand-binding molecular mechanisms, the identification of binding/active sites and structure refinement of binding poses of the ligand-target..
Virtual screening: Computer algorithms can be used to screen virtual libraries of compounds to identify those that have the greatest potential for binding to a target protein.
This can help to identify new drug candidates more quickly and at lower cost than traditional experimental methods.

In a drug discovery campaign, CADD is usually used for three major purposes: (1) filter large compound libraries into smaller sets of predicted active compounds that can be tested experimentally; (2) guide the optimization of lead compounds, whether to increase its affinity or optimize drug metabolism and

Categories

Computational biology for drug discovery

Drug design software

How does bioinformatics help in drug discovery?

How is bioinformatics used in drug discovery?

What is the role of computational biology in drug development?