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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...
Preclinical Development: Overview01:28

Preclinical Development: Overview

Preclinical development consists of a series of tests that ensure the safety and efficacy of a new therapeutic compound before it is tested in humans. There are four main phases to this process. First, safety pharmacology tests are conducted to ensure the drug does not produce any acutely harmful effects. These tests examine parameters such as bronchoconstriction, cardiac dysrhythmias, blood pressure changes, and ataxia. Next, preliminary toxicological testing is performed to determine the...
Pharmacovigilance01:19

Pharmacovigilance

Post-marketing surveillance is a critical component of pharmaceutical regulation, often uncovering unanticipated adverse drug reactions (ADRs) once a drug is widely used over an extended period.
This process, termed pharmacovigilance, aims to detect, evaluate, and minimize harmful effects related to medication use. The data collection for pharmacovigilance depends on spontaneous reporting systems, where healthcare professionals or patients voluntarily report suspected ADRs.
In some cases, there...
Drug Administration and Therapy Phases: Overview01:26

Drug Administration and Therapy Phases: Overview

Drugs, the chemical agents used in diagnosing, treating, or preventing diseases, undergo a four-phase process of development: pharmaceutic, pharmacokinetics, pharmacodynamics, and therapeutic.
The pharmaceutical phase focuses on leveraging the physicochemical properties of the drug to design and manufacture an effective product. Variants include orally administered tablets or capsules, topical creams or ointments, and parenteral-delivery solutions or emulsions.
The pharmacokinetic phase...
Dosage Regimens: Designs and Approaches01:28

Dosage Regimens: Designs and Approaches

Designing a dosage regimen, which refers to the manner of drug administration, is a complex process involving the selection of drug dose, route, and frequency. This process is underpinned by pharmacokinetic parameters derived from tests and population averages. These parameters are then tailored to patient-specific variables such as diagnosis, demographics, and allergy status. Once therapy commences, therapeutic response monitoring is critical and achieved through clinical and physical...

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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

Computer-aided drug discovery and development.

Shuxing Zhang1

  • 1Department of Experimental Therapeutics, M.D. Anderson Cancer Center, Houston, TX, USA. shuzhang@mdanderson.org

Methods in Molecular Biology (Clifton, N.J.)
|February 15, 2011
PubMed
Summary
This summary is machine-generated.

Computer-aided drug design accelerates pharmaceutical research by employing computational methods for identifying and developing small molecule therapeutics. These advanced tools enhance drug discovery, particularly for cancer therapies, across all development stages.

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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Published on: June 20, 2025

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Published on: May 16, 2021

Area of Science:

  • Computational chemistry and pharmaceutical sciences.
  • Drug discovery and development.
  • Medicinal chemistry and pharmacology.

Background:

  • Computer-aided approaches are integral to modern pharmaceutical research, enhancing drug discovery and development efficiency.
  • Computational methods, including ligand and structure-based drug design, are crucial for identifying and optimizing small molecule therapeutics.
  • The pharmaceutical industry increasingly relies on advanced computational strategies to accelerate the pipeline for new drugs.

Purpose of the Study:

  • To review the advancements in computer-aided drug design (CADD).
  • To summarize the application of novel computational technologies developed by the authors.
  • To highlight the utility of CADD in discovering and developing therapeutics for various diseases, with a focus on cancer.

Main Methods:

  • Utilizing ligand-based drug design (LBDD) for virtual screening and lead identification.
  • Employing structure-based drug design (SBDD) for molecular modeling and optimization.
  • Applying newly developed computational tools for drug candidate discovery and development.

Main Results:

  • Demonstrated the effectiveness of CADD in accelerating the identification and optimization of lead compounds.
  • Showcased the successful application of developed state-of-the-art computational tools in drug discovery.
  • Highlighted the significant role of these methods in developing active agents, especially for cancer therapies.

Conclusions:

  • Computer-aided drug design offers powerful strategies for efficient drug discovery and development.
  • The reviewed and developed computational tools are applicable across all stages of the drug discovery pipeline.
  • Expertise is essential for effectively applying these advanced protocols to specific therapeutic targets.