Integrative Drug Discovery Platform: A Modular Approach for Efficient and Automated Virtual Screening

Tianci Li; Lulu Xie; Zhonghai Zhang; Xu Li; Bo Duan; Gang Niu; Shiwei Sun; Fa Zhang; Runting Zhang; Guangming Tan; Chunming Zhang

doi:10.1109/BIBM58861.2023.10385402

Integrative Drug Discovery Platform: A Modular Approach for Efficient and Automated Virtual Screening

Tianci Li, Lulu Xie, Zhonghai Zhang, Xu Li, Bo Duan, Gang Niu, Shiwei Sun, Fa Zhang, Runting Zhang, Guangming Tan^*, Chunming Zhang^*

^*Corresponding author for this work

School of Medical and Technology

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

Abstract

This paper presents a drug development platform based on virtual screening technology. The platform integrates key components such as pocket prediction, molecular docking, molecular dynamics simulation, and ADMET evaluation to achieve an efficient and automated drug virtual screening process. The platform utilizes Docker for modular encapsulation, ensuring environment isolation and convenient deployment. It also provides standardized input-output formats and a task allocation system, enabling users to quickly deploy and customize the workflow. Experimental results demonstrate the effectiveness of the platform in identifying real drugs and evaluating virtual screening results, providing an efficient and reliable solution for drug development. The platform features easy deployment and migration, independent module execution, automated workflow implementation, personalized customization and replacement, task allocation for computationally intensive steps, and complex operations in molecular dynamics simulation.

Original language	English
Title of host publication	Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023
Editors	Xingpeng Jiang, Haiying Wang, Reda Alhajj, Xiaohua Hu, Felix Engel, Mufti Mahmud, Nadia Pisanti, Xuefeng Cui, Hong Song
Publisher	Institute of Electrical and Electronics Engineers Inc.
Pages	365-372
Number of pages	8
ISBN (Electronic)	9798350337488
DOIs	https://doi.org/10.1109/BIBM58861.2023.10385402
Publication status	Published - 2023
Event	2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023 - Istanbul, Turkey Duration: 5 Dec 2023 → 8 Dec 2023

Publication series

Name	Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023

Conference

Conference	2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023
Country/Territory	Turkey
City	Istanbul
Period	5/12/23 → 8/12/23

Keywords

Automated workflow implementation
CADD
Docker encapsulation
Drug development platform
Virtual screening technology

Access to Document

10.1109/BIBM58861.2023.10385402

Cite this

Li, T., Xie, L., Zhang, Z., Li, X., Duan, B., Niu, G., Sun, S., Zhang, F., Zhang, R., Tan, G., & Zhang, C. (2023). Integrative Drug Discovery Platform: A Modular Approach for Efficient and Automated Virtual Screening. In X. Jiang, H. Wang, R. Alhajj, X. Hu, F. Engel, M. Mahmud, N. Pisanti, X. Cui, & H. Song (Eds.), Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023 (pp. 365-372). (Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/BIBM58861.2023.10385402

Li, Tianci ; Xie, Lulu ; Zhang, Zhonghai et al. / Integrative Drug Discovery Platform : A Modular Approach for Efficient and Automated Virtual Screening. Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023. editor / Xingpeng Jiang ; Haiying Wang ; Reda Alhajj ; Xiaohua Hu ; Felix Engel ; Mufti Mahmud ; Nadia Pisanti ; Xuefeng Cui ; Hong Song. Institute of Electrical and Electronics Engineers Inc., 2023. pp. 365-372 (Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023).

@inproceedings{49298c39401d40cdad073a1e735bf69e,

title = "Integrative Drug Discovery Platform: A Modular Approach for Efficient and Automated Virtual Screening",

abstract = "This paper presents a drug development platform based on virtual screening technology. The platform integrates key components such as pocket prediction, molecular docking, molecular dynamics simulation, and ADMET evaluation to achieve an efficient and automated drug virtual screening process. The platform utilizes Docker for modular encapsulation, ensuring environment isolation and convenient deployment. It also provides standardized input-output formats and a task allocation system, enabling users to quickly deploy and customize the workflow. Experimental results demonstrate the effectiveness of the platform in identifying real drugs and evaluating virtual screening results, providing an efficient and reliable solution for drug development. The platform features easy deployment and migration, independent module execution, automated workflow implementation, personalized customization and replacement, task allocation for computationally intensive steps, and complex operations in molecular dynamics simulation.",

keywords = "Automated workflow implementation, CADD, Docker encapsulation, Drug development platform, Virtual screening technology",

author = "Tianci Li and Lulu Xie and Zhonghai Zhang and Xu Li and Bo Duan and Gang Niu and Shiwei Sun and Fa Zhang and Runting Zhang and Guangming Tan and Chunming Zhang",

note = "Publisher Copyright: {\textcopyright} 2023 IEEE.; 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023 ; Conference date: 05-12-2023 Through 08-12-2023",

year = "2023",

doi = "10.1109/BIBM58861.2023.10385402",

language = "English",

series = "Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023",

publisher = "Institute of Electrical and Electronics Engineers Inc.",

pages = "365--372",

editor = "Xingpeng Jiang and Haiying Wang and Reda Alhajj and Xiaohua Hu and Felix Engel and Mufti Mahmud and Nadia Pisanti and Xuefeng Cui and Hong Song",

booktitle = "Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023",

address = "United States",

}

Li, T, Xie, L, Zhang, Z, Li, X, Duan, B, Niu, G, Sun, S, Zhang, F, Zhang, R, Tan, G & Zhang, C 2023, Integrative Drug Discovery Platform: A Modular Approach for Efficient and Automated Virtual Screening. in X Jiang, H Wang, R Alhajj, X Hu, F Engel, M Mahmud, N Pisanti, X Cui & H Song (eds), Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023. Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023, Institute of Electrical and Electronics Engineers Inc., pp. 365-372, 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023, Istanbul, Turkey, 5/12/23. https://doi.org/10.1109/BIBM58861.2023.10385402

Integrative Drug Discovery Platform: A Modular Approach for Efficient and Automated Virtual Screening. / Li, Tianci; Xie, Lulu; Zhang, Zhonghai et al.
Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023. ed. / Xingpeng Jiang; Haiying Wang; Reda Alhajj; Xiaohua Hu; Felix Engel; Mufti Mahmud; Nadia Pisanti; Xuefeng Cui; Hong Song. Institute of Electrical and Electronics Engineers Inc., 2023. p. 365-372 (Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023).

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

TY - GEN

T1 - Integrative Drug Discovery Platform

T2 - 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023

AU - Li, Tianci

AU - Xie, Lulu

AU - Zhang, Zhonghai

AU - Li, Xu

AU - Duan, Bo

AU - Niu, Gang

AU - Sun, Shiwei

AU - Zhang, Fa

AU - Zhang, Runting

AU - Tan, Guangming

AU - Zhang, Chunming

PY - 2023

Y1 - 2023

N2 - This paper presents a drug development platform based on virtual screening technology. The platform integrates key components such as pocket prediction, molecular docking, molecular dynamics simulation, and ADMET evaluation to achieve an efficient and automated drug virtual screening process. The platform utilizes Docker for modular encapsulation, ensuring environment isolation and convenient deployment. It also provides standardized input-output formats and a task allocation system, enabling users to quickly deploy and customize the workflow. Experimental results demonstrate the effectiveness of the platform in identifying real drugs and evaluating virtual screening results, providing an efficient and reliable solution for drug development. The platform features easy deployment and migration, independent module execution, automated workflow implementation, personalized customization and replacement, task allocation for computationally intensive steps, and complex operations in molecular dynamics simulation.

AB - This paper presents a drug development platform based on virtual screening technology. The platform integrates key components such as pocket prediction, molecular docking, molecular dynamics simulation, and ADMET evaluation to achieve an efficient and automated drug virtual screening process. The platform utilizes Docker for modular encapsulation, ensuring environment isolation and convenient deployment. It also provides standardized input-output formats and a task allocation system, enabling users to quickly deploy and customize the workflow. Experimental results demonstrate the effectiveness of the platform in identifying real drugs and evaluating virtual screening results, providing an efficient and reliable solution for drug development. The platform features easy deployment and migration, independent module execution, automated workflow implementation, personalized customization and replacement, task allocation for computationally intensive steps, and complex operations in molecular dynamics simulation.

KW - Automated workflow implementation

KW - CADD

KW - Docker encapsulation

KW - Drug development platform

KW - Virtual screening technology

UR - http://www.scopus.com/inward/record.url?scp=85184857879&partnerID=8YFLogxK

U2 - 10.1109/BIBM58861.2023.10385402

DO - 10.1109/BIBM58861.2023.10385402

M3 - Conference contribution

AN - SCOPUS:85184857879

T3 - Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023

SP - 365

EP - 372

BT - Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023

A2 - Jiang, Xingpeng

A2 - Wang, Haiying

A2 - Alhajj, Reda

A2 - Hu, Xiaohua

A2 - Engel, Felix

A2 - Mahmud, Mufti

A2 - Pisanti, Nadia

A2 - Cui, Xuefeng

A2 - Song, Hong

PB - Institute of Electrical and Electronics Engineers Inc.

Y2 - 5 December 2023 through 8 December 2023

ER -

Li T, Xie L, Zhang Z, Li X, Duan B, Niu G et al. Integrative Drug Discovery Platform: A Modular Approach for Efficient and Automated Virtual Screening. In Jiang X, Wang H, Alhajj R, Hu X, Engel F, Mahmud M, Pisanti N, Cui X, Song H, editors, Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023. Institute of Electrical and Electronics Engineers Inc. 2023. p. 365-372. (Proceedings - 2023 2023 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2023). doi: 10.1109/BIBM58861.2023.10385402

Integrative Drug Discovery Platform: A Modular Approach for Efficient and Automated Virtual Screening

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