How Computers Help in Early Drug Discovery – With Real Examples

How Computers Help in Early Drug Discovery – With Real Examples

Molecular Docking

Predicts how well a small molecule (like a drug) fits into a target protein—like checking if a key fits into a lock.
Example: During the SARS outbreak in 2003, molecular docking was used to screen antiviral compounds quickly. It was also widely used in 2020 to study potential drugs against COVID-19’s spike protein.

Molecular Dynamics (MD) Simulation

Shows how the drug and protein interact over time—like watching how a key behaves inside a moving or shaking lock.
Example: MD simulations were used to refine HIV protease inhibitors, improving their effectiveness by understanding how the drug binds and stays stable over time.

Network Pharmacology

Studies how multiple compounds affect many proteins or pathways—especially helpful in herbal or traditional medicines.
Example: In Traditional Chinese Medicine (TCM), network pharmacology helped reveal how compounds in ginseng and licorice work together to fight inflammation and support immunity.

Density Functional Theory (DFT)

Examines molecules at the atomic level to understand their chemical properties like stability and reactivity.
Example: DFT has been used to study anti-cancer compounds and metal-based drugs like cisplatin, helping explain how they interact with DNA at the electron level.

In Silico ADMET

Uses computer tools to predict how a drug behaves in the human body:

Absorption
Distribution
Metabolism
Excretion
Toxicity

Example: Before testing drugs in animals or humans, ADMET prediction helped screen thousands of molecules in the early stages of COVID-19 drug repurposing, saving time and resources.

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Interested in Using These In-Silico Techniques for Your Research?
If you're looking to incorporate molecular docking, molecular dynamics, network pharmacology, DFT calculations, or ADMET predictions into your thesis, dissertation, academic research, or commercial project, visit Etoxlab.co.in for expert In-silico services and collaboration opportunities.

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