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339151

Molecular docking and pharmacophore modelling; A bridged explanation with emphasis on validation

Article

Last updated: 20 Dec 2024

Subjects

-

Tags

Pharmacognosy and Phytochemistry

Abstract

Virtual screening (VS) techniques have emerged in the past decade as an efficient strategy in lead identification. Molecular docking as well as pharmacophore and 3D-QSAR modelling are two major VS techniques standing out as cornerstones in the process of new drug discovery. Explanation of the main virtual screening techniques as well as the most commonly used validation parameters are discussed thoroughly emphasizing their use and shortcomings. Criteria for the selection of benchmarking datasets and training sets for molecular docking, pharmacophore, and 3D-QSAR models are discussed. Understanding the basics behind these techniques and their validation is crucial to judge the validity of the obtained results. Computational technologies have witnessed great improvement in the last few years which had a great impact on the improvement of virtual screening. Fields such as cloud computing and deep learning algorithms are among the technologies modeling the future of computer-aided drug design. This mini-review gives summarized knowledge for guiding beginners as well as experts in the field of virtual screening.

DOI

10.21608/japs.2024.253925.1007

Keywords

Molecular docking, validation, 3D-QSAR, Deep learning, Cloud Computing

Authors

First Name

Rahma

Last Name

Mahrous

MiddleName

S.R.

Affiliation

Department of Pharmacognosy, Faculty of Pharmacy, Alexandria, Egypt

Email

rahma.mohammed@alexu.edu.eg

City

-

Orcid

-

First Name

Hoda

Last Name

Fathy

MiddleName

M.

Affiliation

Department of Pharmacognosy, Faculty of Pharmacy, Alexandria, Egypt

Email

hoda.sherif@alexu.edu.eg

City

Alexandria, Egypt

Orcid

-

First Name

Rasha

Last Name

Abu EL-Khair

MiddleName

M.

Affiliation

Department of Pharmacognosy, Faculty of Pharmacy, Alexandria, Egypt

Email

rashapharma@yahoo.com

City

Alexandria, Egypt

Orcid

-

First Name

Abdallah

Last Name

Omar

MiddleName

A.

Affiliation

Department of Pharmacognosy, Faculty of Pharmacy, Alexandria, Egypt

Email

medomar45@yahoo.com

City

Alexandria, Egypt

Orcid

-

First Name

Reham

Last Name

Ibrahim

MiddleName

S.

Affiliation

Department of Pharmacognosy, Faculty of Pharmacy, Alexandria, Egypt

Email

rehamsaid84@yahoo.com

City

Alexandria, Egypt

Orcid

0000-0002-8208-5014

Volume

1

Article Issue

1

Related Issue

45819

Issue Date

2024-01-01

Receive Date

2023-12-07

Publish Date

2024-01-01

Page Start

138

Page End

152

Online ISSN

3009-7061

Link

https://japs.journals.ekb.eg/article_339151.html

Detail API

https://japs.journals.ekb.eg/service?article_code=339151

Order

339,151

Type

Review Article

Type Code

2,921

Publication Type

Journal

Publication Title

Journal of Advanced Pharmaceutical Sciences

Publication Link

https://japs.journals.ekb.eg/

MainTitle

Molecular docking and pharmacophore modelling; A bridged explanation with emphasis on validation

Details

Type

Article

Created At

20 Dec 2024