Crystallographic and Molecular Approaches in Drug Design and Development

Dear Colleagues,

Today, the design and optimization of bioactive compounds rely increasingly on a detailed understanding of how molecular structure governs biological activity and solid-state behavior. Organic and medicinal chemistry play a central role in this process, enabling the rational modification of molecular frameworks and the control of crystal packing, intermolecular interactions, and physicochemical properties relevant to pharmaceutical performance. The systematic analysis of structure–activity and structure–property relationships is therefore essential for modern drug discovery.

Alongside experimental studies, data-driven and computational approaches, including QSAR modeling, molecular modeling, and cheminformatics, have become valuable tools for predicting how structural changes influence both biological activity and crystalline properties. These methods help rationalize experimental observations and guide the design of drug-related crystalline materials with improved stability and functionality.

This Special Issue aims to showcase recent advances that integrate organic synthesis, medicinal chemistry, and computational analysis to investigate drug-related crystals and solid-state forms. Contributions addressing molecular design, crystal-related properties, polymorphism, or the correlation between solid-state structure and biological performance are particularly encouraged. By connecting molecular design with crystalline behavior, this Special Issue seeks to provide insights that support more rational and efficient strategies in drug design and development.

Dr. Mouad Lahyaoui
Dr. Nada Kheira Sebbar
Dr. Riham Sghyar
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com 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 250 words) can be sent to the Editorial Office for assessment.

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 2100 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.