Drug resistance Archives - Laboratory Notes

Drug-Target Interactions and Polypharmacology

admin — Thu, 24 Sep 2026 10:55:48 +0000

Drug-target interactions describe how drugs bind and modulate biological targets, while polypharmacology examines how a single drug can affect multiple proteins and pathways. Explore molecular binding, target selectivity, off-target effects and computational approaches to drug discovery.

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Binding Free-Energy Calculations: Quantifying Protein-Ligand Binding Affinity

admin — Thu, 24 Sep 2026 10:33:10 +0000

Binding free-energy calculations use thermodynamic and molecular simulation methods to estimate how strongly ligands bind proteins. Learn about MM-GBSA, MM-PBSA, FEP, thermodynamic integration, sampling, validation and applications in drug discovery.

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Molecular Dynamics Simulation

admin — Thu, 24 Sep 2026 10:17:24 +0000

Molecular dynamics simulations use computational models to study how proteins, ligands, water and other molecules move over time. Learn how molecular dynamics reveals protein flexibility, binding-site dynamics, molecular interactions, allostery and drug-binding behavior.

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Structure-Based Drug Design

admin — Thu, 24 Sep 2026 10:08:59 +0000

Structure-based drug design uses three-dimensional protein structures to guide the discovery and optimization of drug candidates. Learn how binding sites, molecular interactions, docking, structural biology and medicinal chemistry work together in modern drug discovery.

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