Structure-Based Virtual Screening (SBVS) is a computational technique used in drug discovery to identify potential drug candidates by evaluating their interactions with a target protein's three-dimensional structure. It leverages molecular docking and scoring algorithms to predict the binding affinity and selectivity of compounds, streamlining the identification of promising leads for further experimental validation.

Structure-Based Virtual Screening

computational technique

Drug discovery is a complex and multi-disciplinary process aimed at identifying new candidate medications, which involves target identification, lead compound discovery, and preclinical testing. The process is often lengthy and costly, requiring collaboration across various scientific fields to ensure the safety and efficacy of new drugs before they reach clinical trials.

drug discovery

potential drug candidates

target protein's three-dimensional structure

Molecular docking is a computational technique used to predict the preferred orientation of one molecule to a second when bound to each other to form a stable complex. It is widely used in drug discovery to model the interaction between small molecules and their protein targets, helping to identify potential therapeutic compounds.

molecular docking

scoring algorithms

Binding affinity refers to the strength of the interaction between a ligand and its target molecule, often quantified by the equilibrium dissociation constant (Kd). It is a critical parameter in drug design, influencing the efficacy and specificity of therapeutic agents.

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