Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Structure-Activity Relationships and Drug Design

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...

Drug Discovery: Overview

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...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

AI decodes protein-ligand binding.

Nature chemical biology·2026

Same author

Discovery of a New Scaffold RSK2 Inhibitor With Virtual and Phenotypical Screening.

ChemMedChem·2026

Same author

Facilitating structure-based drug discovery with an artificial intelligence-driven virtual screening platform.

Nature protocols·2026

Same author

EpiMII: Structure-Aware Graph Neural Networks for MHC-II Epitope Generation.

Research (Washington, D.C.)·2026

Same author

Overcoming Resistance in the Androgen Receptor: Rational and Strategic Design of Advanced Antagonists.

Accounts of chemical research·2026

Same author

Targeting the intrinsically disordered AR-NTD through a machine learning-based enhanced sampling workflow.

Nature communications·2026

Search research articles

Related Experiment Video

Updated: Dec 29, 2025

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

Combined strategies in structure-based virtual screening.

Zhe Wang¹, Huiyong Sun¹, Chao Shen¹

¹Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China. tingjunhou@zju.edu.cn.

Physical Chemistry Chemical Physics : PCCP

|January 30, 2020

Summary

This summary is machine-generated.

Structure-based virtual screening (SBVS) aids drug discovery by identifying novel compounds. This study addresses SBVS challenges like protein flexibility and binding affinity prediction using combined strategies for improved drug design.

More Related Videos

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Published on: May 16, 2021

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Published on: March 3, 2021

Related Experiment Videos

Last Updated: Dec 29, 2025

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Published on: May 16, 2021

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Published on: March 3, 2021

Area of Science:

Computational chemistry
Medicinal chemistry
Drug discovery

Background:

Structure-based virtual screening (SBVS) is crucial for identifying novel drug lead compounds.
SBVS significantly influences early-stage drug discovery by identifying hits with unique structural scaffolds.
Despite its proven utility, SBVS faces challenges, particularly in accounting for protein flexibility and accurately predicting binding affinity.

Purpose of the Study:

To address key challenges in structure-based virtual screening (SBVS).
To summarize combined SBVS strategies and workflows developed by the research group and others.
To demonstrate the effectiveness of integrated SBVS approaches in drug discovery campaigns.

Main Methods:

Review and summarization of combined SBVS strategies and workflows.
Focus on addressing protein flexibility and binding affinity prediction inaccuracies.
Analysis of successful applications from recent publications.

Main Results:

Development and application of combined strategies to overcome SBVS limitations.
Demonstrated effectiveness of integrated SBVS approaches in identifying potential drug candidates.
Successful applications highlight the value of refined SBVS methodologies.

Conclusions:

Combined SBVS strategies offer a robust solution to current challenges in computational drug discovery.
Addressing protein flexibility and binding affinity prediction is key to enhancing SBVS accuracy.
The discussed workflows and applications showcase the potential of optimized SBVS in accelerating drug design pipelines.