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Related Concept Videos

Drug Discovery: Overview01:26

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...
Patch Clamp01:18

Patch Clamp

Many fundamental cell functions such as muscle contraction and nerve transmission rely on the electrical signals produced by the movement of positively and negatively charged ions across the cell membrane. One competent method to record current flowing across the whole cell or single ion channel is the patch-clamp technique.
In this method, a glass micropipette containing electrolyte solution is tightly sealed against a small portion of the cell membrane. As a result, a patch of the cell...
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...
Protein-protein Interfaces02:04

Protein-protein Interfaces

Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a polypeptide...
Quantitative Aspects of Drug-Receptor Interaction01:30

Quantitative Aspects of Drug-Receptor Interaction

The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower Kd...

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Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
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Published on: May 16, 2021

Structure-based virtual screening for drug discovery: a problem-centric review.

Tiejun Cheng1, Qingliang Li, Zhigang Zhou

  • 1National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, Maryland 20894, USA.

The AAPS Journal
|January 28, 2012
PubMed
Summary
This summary is machine-generated.

Structure-based virtual screening (SBVS) advances drug discovery by focusing on ligand-target interactions. Recent progress includes optimized and novel machine learning-based scoring functions for better screening efficiency.

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Area of Science:

  • Computational chemistry
  • Drug discovery
  • Bioinformatics

Background:

  • Structure-based virtual screening (SBVS) is crucial for early-stage drug discovery.
  • Understanding ligand-target binding interactions is fundamental to SBVS.
  • Docking-based virtual screening is a key methodology within SBVS.

Purpose of the Study:

  • To review recent advances and applications in SBVS, particularly docking-based methods.
  • To highlight practical applications of SBVS in real drug discovery projects.
  • To discuss progress in developing advanced scoring functions for SBVS.

Main Methods:

  • Problem-centric review of SBVS literature.
  • Focus on docking-based virtual screening techniques.
  • Analysis of ligand-target binding interactions in drug discovery.

Main Results:

  • SBVS is practically applied by understanding binding interactions.
  • Progress in optimizing generic scoring functions into target-biased ones.
  • Development of novel scoring functions using machine learning techniques.

Conclusions:

  • SBVS, especially docking-based screening, is a vital tool in drug discovery.
  • Understanding molecular interactions is key for successful SBVS.
  • Machine learning enhances scoring functions for more effective virtual screening.