Structure-Based Drug Design Workflow

Ari Hardianto; Muhammad Yusuf; Shoba Ranganathan

doi:10.1016/B978-0-323-95502-7.00220-7

Structure-Based Drug Design Workflow

Ari Hardianto, Muhammad Yusuf, Shoba Ranganathan

Applied BioSciences

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

Discovery and development of novel drugs are time-consuming and expensive, accompanied by a high failure rate. However, using target protein structure to design drugs rationally can accelerate the entire process and reduce failure. Structure-based drug design (SBDD) is now central to drug discovery and development in many modern pharmaceutical companies. Here, the SBDD workflow is described. It includes drug target selection, binding site identification, molecular docking, and ADMET has been described. The practical example of the molecular docking approach as a generic tool in SBDD is also demonstrated.

Original language	English
Title of host publication	Encyclopedia of Bioinformatics and Computational Biology
Editors	Shoba Ranganathan, Mario Cannataro, Asif M. Khan
Place of Publication	Oxford
Publisher	Elsevier
Pages	609-621
Number of pages	13
Volume	6
Edition	2nd
ISBN (Electronic)	9780323955027
ISBN (Print)	9780323955034
DOIs	https://doi.org/10.1016/B978-0-323-95502-7.00220-7
Publication status	Published - 2025

Keywords

Binding site identification
Drug discovery and development
Lead compound optimization
Molecular docking and scoring
Rational drug design
Structure-based drug design
Target identification
Target structure generation

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10.1016/B978-0-323-95502-7.00220-7

Cite this

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abstract = "Discovery and development of novel drugs are time-consuming and expensive, accompanied by a high failure rate. However, using target protein structure to design drugs rationally can accelerate the entire process and reduce failure. Structure-based drug design (SBDD) is now central to drug discovery and development in many modern pharmaceutical companies. Here, the SBDD workflow is described. It includes drug target selection, binding site identification, molecular docking, and ADMET has been described. The practical example of the molecular docking approach as a generic tool in SBDD is also demonstrated.",

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AU - Hardianto, Ari

AU - Yusuf, Muhammad

AU - Ranganathan, Shoba

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AB - Discovery and development of novel drugs are time-consuming and expensive, accompanied by a high failure rate. However, using target protein structure to design drugs rationally can accelerate the entire process and reduce failure. Structure-based drug design (SBDD) is now central to drug discovery and development in many modern pharmaceutical companies. Here, the SBDD workflow is described. It includes drug target selection, binding site identification, molecular docking, and ADMET has been described. The practical example of the molecular docking approach as a generic tool in SBDD is also demonstrated.

KW - Binding site identification

KW - Drug discovery and development

KW - Lead compound optimization

KW - Molecular docking and scoring

KW - Rational drug design

KW - Structure-based drug design

KW - Target identification

KW - Target structure generation

UR - https://www.scopus.com/pages/publications/105030224876

U2 - 10.1016/B978-0-323-95502-7.00220-7

DO - 10.1016/B978-0-323-95502-7.00220-7

M3 - Chapter

SN - 9780323955034

VL - 6

SP - 609

EP - 621

BT - Encyclopedia of Bioinformatics and Computational Biology

A2 - Ranganathan, Shoba

A2 - Cannataro, Mario

A2 - Khan, Asif M.

PB - Elsevier

CY - Oxford

ER -

Structure-Based Drug Design Workflow

Abstract

Keywords

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