Computational and Experimental Approaches in Drug Discovery

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Biomolecular Crystals".

Deadline for manuscript submissions: 31 May 2024 | Viewed by 203

Special Issue Editors

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Guest Editor
Department of Basic Biotechnological Sciences, Intensivological and Perioperative Clinics, Catholic University of the Sacred Heart, Largo Francesco Vito 1, 00168 Rome, Italy
Interests: medicinal chemistry; drug design and synthesis; small molecules; heterocyclic compounds; hit-to-lead development; anticancer drug discovery; carbonic anhydrase inhibitors; antimicrobial drugs; structure–activity relationship study; molecular docking
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Laboratory Affiliated with the Institute Pasteur Italy—Cenci Bolognetti Foundation, Department of Drug Chemistry and Technologies, Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, Italy
Interests: computer-aided drug design; anticancer; antibiotics

Special Issue Information

Dear Colleagues,

Computer-aided drug design represents a modern, valuable, and cost-effective approach for the systematic and efficient investigation of potential drug candidates as specific therapeutic solutions. The integration of computational approaches with experimental methodologies has revolutionized many aspects of the drug design and drug discovery process, emphasizing various stages such as target identification and validation, lead discovery and optimization, and preclinical testing. Given this context, the present Special Issue aims to provide an in-depth exploration of the latest computational methods and related experimental approaches recently adopted in the drug design and development phase. These methodologies cover a wide range of techniques aimed at understanding and predicting how small drug-like compounds interact with molecular targets within biological systems. Among these, the most frequently employed approaches include artificial intelligence and machine learning, molecular modeling and molecular dynamics simulations, 3D-QSAR, ligand-based drug design, in silico ADME prediction, computational system pharmacology, pharmacophore modeling and mapping, structure and ligand based virtual screening, as well as the prioritization of drug repurposing candidates.

The main objective of this Special Issue is to provide a comprehensive overview of cutting-edge technologies in contemporary computer-aided drug design, which have been developed to speed up the drug discovery process and overcome the main issues faced by medicinal chemists in the identification and optimization of lead compounds, particularly highlighting the remarkable goals achieved so far. Thus, this Special Issue invites scholars from both academia and industry to submit their original research papers, review articles and case studies which primarily focus on computational strategies.

Dr. Domiziana Masci
Dr. Antonio Coluccia
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. Crystals is an international peer-reviewed open access monthly 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 2600 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.


  • in silico studies
  • structure–activity relationship
  • bioactive compounds
  • artificial intelligence
  • machine learning
  • pharmacophore modeling
  • ADMET properties
  • structure-based drug design
  • molecular docking
  • high-throughput screening
  • virtual screening
  • drug development

Published Papers

This special issue is now open for submission.
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