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Description

Molecular docking is a computational modeling technique used to predict how a small molecule (ligand) interacts with a target macromolecule (typically a protein or nucleic acid) at the atomic level. It plays a central role in drug discovery, structural biology, and computational chemistry by providing insights into binding affinity, interaction mechanisms, and potential inhibitory activity of compounds.

The process involves predicting the optimal binding orientation of a ligand within the active site of a target protein, followed by scoring to estimate the strength and stability of the interaction. Docking results help researchers identify lead compounds for drug development and optimize their structure–activity relationships (SAR).

Applications include:

Pharmaceutical research: Identifying potential drug candidates and repurposing existing drugs.

Agricultural biotechnology: Designing pesticides or insecticides targeting specific enzymes in pests.

Environmental studies: Modeling pollutant–protein interactions for toxicity assessments.

Structural biology: Understanding enzyme mechanisms and protein–ligand dynamics.

Molecular docking is often combined with molecular dynamics simulations, ADMET profiling, and QSAR studies to provide a comprehensive view of ligand efficacy and safety, making it a cornerstone of in silico drug discovery pipelines.

Sample Collection Information

• Volume Required: 2g


• Nature of Sample:


• Packaging Instructions: For Liquid samples, per analysis, measure 5ml
  Measure 2grams per analysis for solid samples
  Liquid samples should be sent in sample bottles, pet bottles, or any air-tight container.
  Solid samples should be sent in zip lock bags, sample bottles, or any air-tight container.
  Samples should be labeled legibly with paper tape, marker, or writing pen.
  Labels should be short and precise (not more than 3 words).
  All samples must be strapped together and secured in a bag prior to transport.
  Write the Following on the Bag, or Envelope “Allschoolabs Analysis – Receiver: Madison, 08163383206” then add the address of whichever collection center you are sending to.

Sample Result