Guest Editors
Mallari Praveen
Department of Research and Development, Academy of Bioelectric Meridian Massage Australia.
Mallari Praveen is a Research Associate specializing in in-silico pharmacology, with an academic background in life sciences and a focus on bioinformatics and computational biology. His research involves the use of molecular docking, network pharmacology, and multi-omics analysis to identify potential therapeutic targets in cancer and infectious diseases. He has contributed to the scientific community with over 10 publications in leading international journals, addressing topics such as virtual screening, structure-based drug design, immunoinformatics, and the analysis of next-generation sequencing data.Praveen has international research experience in translational science and actively employs software tools including R, Python, AutoDock, Cytoscape, and STRING. His work aims to apply computational approaches from integrative medicine and functional genomics to automate workflows in drug discovery.
Mohammad Amjad Kamal
Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, Saudi Arabia
Prof. Mohammad Amjad Kamal is a distinguished biochemist known for his extensive contributions to the field and his leadership roles at prominent higher education institutions. His research primarily focuses on neurodegenerative disorders, with particular emphasis on Alzheimer’s disease.In collaboration with Dr. Nigel H. Greig, Prof. Kamal has spearheaded innovative studies aimed at developing new therapeutic strategies for Alzheimer’s, resulting in pioneering advancements. He has authored over 650 research articles in leading international journals and has presented numerous abstracts at major scientific conferences. His work has significantly shaped the landscape of biochemistry and deepened scientific understanding of neurodegenerative diseases.
Collection Overview
This Methods Collection aims to describe practical and scalable protocols in the areas of molecular docking, network pharmacology, and integrative bioinformatics for drug discovery and development. As the demand for rapid and affordable preclinical research increases, computational approaches are being utilized to identify drug targets, predict ligand interactions, and elucidate the mechanisms of multiple target drugs, particularly in conditions such as cancer and neurodegeneration. This collection will present step-by-step visual guides of protocols for structure-based virtual screening, ADMET profiling, pharmacophore modeling, protein-ligand interaction analysis, and network-based pathway exploration. Scientific researchers should have explicit guidelines on how to combine omics data, systems biology, and computational validation methods. This collection focuses on combining experimental results with computational approaches to create consistent procedures, thereby facilitating the development of translational research and precision medicine. This collection will serve as a valuable resource for both novice and experienced scientists studying computational biology, pharmacology, and integrative medicine.
Articles
Reproducible Computational Workflow for Drug Discovery to Standardize Network Pharmacology and Molecular Docking Analyses
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Cited by 1
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2026
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Rui Wang*1,2, Pengbei Fan*1,3, Xin Deng*1,2, Longmei Yu1,2, Yihang Zhang1,2, Hui Han1,2, Zhili Wang1,2, Jiawei Ran1,2, Pei Wang4, Fangyuan Liang1, Huimin Zhen1, Yumei Zhou1, Ji Wang1
1National Institute of TCM Constitution and Preventive Treatment of Disease, Wangqi Academy of Beijing University of Chinese Medicine, Beijing University of Chinese Medicine, 2School of Traditional Chinese Medicine, Beijing University of Chinese Medicine, 3School of Traditional Chinese Medicine, Southern Medical University, 4Sunsimiao Hospital, Beijing University of Chinese Medicine
Abstracts
Experimental Protocols in Molecular Docking and Network Pharmacology for Drug Discovery
Yumei Zhou*1
1National Institute of TCM Constitution and Preventive Treatment of Disease, Wangqi Academy of Beijing University of Chinese Medicine, Beijing University of Chinese Medicine, Beijing 100029, PR China