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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...
Pharmacogenomics: Identification of New Drug Targets01:29

Pharmacogenomics: Identification of New Drug Targets

Advances in genomics have profoundly influenced drug discovery by increasing both the speed and accuracy of pharmaceutical development. Pharmacogenomics, which examines how genetic variation influences drug response, facilitates the identification of novel therapeutic targets and enables patient stratification for personalized treatment. These strategies contribute to improved drug efficacy, minimized adverse effects, and more efficient clinical trial design.Mapping genetic differences...
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...
Modified-Release Drug Delivery Systems: Site-Targeted01:24

Modified-Release Drug Delivery Systems: Site-Targeted

Site-targeted drug delivery systems enhance therapeutic efficacy while minimizing systemic toxicity and treatment costs. Unlike conventional methods, these systems ensure precise drug delivery, improving bioavailability and reducing side effects. Targeted drug delivery is classified into three levels. First-order targeting directs drugs to the capillary beds of specific organs or tissues. Second-order targets specific cell types, such as tumor cells, using receptor-mediated interactions.
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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Related Experiment Video

Updated: May 13, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

Computational systems approach for drug target discovery.

Nagasuma Chandra1

  • 1Bioinformatics Centre, Indian Institute of Science, Bangalore - 560012, India +91 80 22932892 ; +91 80 23600551 ; nchandra@serc.iisc.ernet.in.

Expert Opinion on Drug Discovery
|March 14, 2013
PubMed
Summary
This summary is machine-generated.

Systems-level computational approaches offer a holistic view of biological systems for drug target discovery. These methods are crucial for identifying new therapeutic targets, understanding drug resistance, and designing safer drugs.

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Area of Science:

  • Computational biology
  • Systems biology
  • Drug discovery

Background:

  • The field of drug discovery is shifting from single-molecule approaches to holistic, systems-based strategies.
  • Computational modeling and simulation are vital for analyzing high-throughput data and generating testable hypotheses.

Purpose of the Study:

  • To review systems-level computational approaches for identifying drug targets.
  • To discuss the application of these methods in drug discovery and related challenges.

Main Methods:

  • Discussion of biological system abstraction levels and various modeling methodologies.
  • Application of modeling and simulation for drug target discovery.
  • Methods for assessing targetability, combinations, and drug resistance.

Main Results:

  • An overview of diverse computational approaches for target discovery.
  • Insights into the promise and limitations of current systems-level methods.
  • Perspectives on future developments in computational drug discovery.

Conclusions:

  • Systems thinking provides a comprehensive view of biological systems, essential for modern drug discovery.
  • Computational modeling and simulation are effective tools for identifying and validating drug targets.