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Molecular Docking in Drug Design and Development

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 31 August 2024 | Viewed by 211

Special Issue Editors

E-Mail Website
Guest Editor
Institute of Bioinformatics and Medical Engineering, Jiangsu University of Technology, Changzhou, China
Interests: molecular docking; molecular dynamics simulation; drug discovery; QSAR; virtual screening

E-Mail Website
Guest Editor
Institute of Bioinformatics and Medical Engineering, Jiangsu University of Technology, Changzhou, China
Interests: deep learning; molecular dynamics simulation; drug discovery; molecular docking; drug–target interaction

Special Issue Information

Dear Colleagues,

This Special Issue delves into the pivotal role of molecular docking in advancing drug discovery and design. Motivated by the accelerating pace of pharmaceutical innovation, this Special Issue aims to explore cutting-edge methodologies and applications within the realm of molecular docking.

The main topic of this Special Issue revolves around the utilization of molecular docking techniques to predict and analyze the interactions between small molecules and their target proteins. It covers a wide range of areas, including but not limited to virtual screening, lead optimization, binding affinity prediction, structure-based drug design, and protein–ligand interactions.

From exploring binding mechanisms to assessing the efficacy of ligand–protein interactions, this Special Issue seeks to provide a comprehensive overview of the latest developments in this critical field. Submissions to this Special Issue can include original research articles, reviews, and methodological papers that contribute to the understanding and advancement of molecular docking in drug design and development. Computational studies, algorithm developments, case studies, and experimental validations are all welcome. The scope also encompasses the integration of molecular docking with other computational techniques, such as molecular dynamics simulations, machine learning, and data mining, to enhance the accuracy and efficiency of drug discovery processes.

Dr. Lei Xu
Dr. Liangxu Xie
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • molecular docking
  • drug design
  • virtual screening
  • lead optimization
  • binding affinity prediction
  • structure-based drug design
  • computational drug discovery

Published Papers

This special issue is now open for submission.
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