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Related Concept Videos

Protein-Drug Binding: Determination Methods01:22

Protein-Drug Binding: Determination Methods

Determining protein-drug binding can be achieved through indirect and direct methods, each providing valuable insights into the interaction between proteins and drugs.
Indirect methods involve isolating the bound drug from its free form in biological samples such as blood, serum, or plasma. These techniques aim to measure the percentage of drugs bound to proteins. Equilibrium dialysis is a commonly used method where the free drug concentration at equilibrium is measured by separating the bound...
Drug Distribution: Plasma Protein Binding01:29

Drug Distribution: Plasma Protein Binding

Drugs predominantly attach to plasma proteins, with only a small percentage remaining unbound. The unbound portion can be calculated as one minus the bound fraction. Acidic drugs form large, inactive complexes by reversibly binding to plasma albumin, which prevents them from diffusing across biological barriers. These drug-protein complexes act as reservoirs for the drugs. As the concentration of unbound drugs decreases, these complexes quickly dissociate to release the free drug, maintaining...
Dose-Response Relationship: Selectivity and Specificity01:25

Dose-Response Relationship: Selectivity and Specificity

Drugs exert their therapeutic effects by interacting with receptors, enzymes, or ion channels that are present throughout the human body. The strength and duration of the interaction between a drug and its target receptor are characterized by the selectivity and specificity of the drug. Selectivity refers to a drug's strong preference for its intended target over other targets. For instance, isoprenaline, a non-selective β-adrenergic agonist, interacts with both β1- and β2-adrenergic receptors...
Factors Affecting Protein-Drug Binding: Drug-Related Factors01:18

Factors Affecting Protein-Drug Binding: Drug-Related Factors

Drug binding to proteins is a complex phenomenon influenced by various drug-related factors, each playing a significant role in the interaction between drugs and proteins within the body.
One crucial factor in drug-protein binding is the drug's lipophilicity or its affinity for fat. More lipophilic drugs tend to have higher binding extents. For example, highly lipophilic drugs like cloxacillin exhibit substantial protein binding, with as much as 95% of the drug binding to proteins. In contrast,...
Targets for Drug Action: Overview01:26

Targets for Drug Action: Overview

Drugs target macromolecules to modify ongoing cellular processes. Primary drug targets include receptors, ion channels, transporters, and enzymes.
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:

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Related Experiment Video

Updated: May 21, 2026

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
08:31

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

Published on: December 1, 2020

DrugForm-TAS: Target-Agnostic Selectivity as Proteome-wide Binding Propensity Estimation.

Anna Tashchilova1, Ivan Khokhlov1, Alexey Seikin1

  • 1Federal State Budgetary Institution "Centre for Strategic Planning and Management of Biomedical Health Risks" of the Federal Medical Biological Agency (Centre for Strategic Planning of FMBA of Russia), Moscow 119121, Russia.

Computational and Structural Biotechnology Journal
|May 20, 2026
PubMed
Summary
This summary is machine-generated.

DrugForm-TAS is a new computational model that predicts small-molecule binding to proteins without needing target information. This target-agnostic selectivity (TAS) tool speeds up drug discovery by filtering candidates early.

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Protein Target Prediction and Validation of Small Molecule Compound
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Last Updated: May 21, 2026

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
08:31

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Published on: December 1, 2020

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Protein Target Prediction and Validation of Small Molecule Compound
10:21

Protein Target Prediction and Validation of Small Molecule Compound

Published on: February 23, 2024

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Bioinformatics

Background:

  • Assessing small molecule-protein binding selectivity is crucial but computationally challenging.
  • Current methods require extensive affinity predictions across numerous targets, limiting large-scale screening.

Purpose of the Study:

  • Introduce DrugForm-TAS, the first model for direct, quantitative prediction of proteome-wide binding propensity.
  • Enable target-agnostic selectivity profiling for efficient early-stage drug design.

Main Methods:

  • Utilized a lightweight transformer-like neural network trained on BindingDB data.
  • Operates solely on ligand SMILES representations, requiring no prior target knowledge.
  • Built upon the DrugForm-DTA model for affinity prediction.

Main Results:

  • DrugForm-TAS provides a direct, unconditional measure of binding propensity.
  • Demonstrated correlation between model predictions and experimental observations.
  • Significantly reduces candidate sets by acting as a fast pre-screening filter.

Conclusions:

  • DrugForm-TAS enables efficient, target-agnostic nonspecificity profiling.
  • Offers a novel tool for rapid selectivity estimation in early drug design.
  • Accelerates virtual screening and de novo molecular design processes.