Computer-Aided Drug Design and Drug Discovery

Dear Colleagues,

Computer-aided methods play a crucial role in every stage of drug discovery and development, enabling a more efficient and cost-effective approach. The integration of computational methods with experimental approaches has become indispensable in modern drug discovery. At a time when advancements in technology are revolutionizing the pharmaceutical industry, this Special Issue aims to highlight the latest developments in computer-aided drug design and drug discovery. The iterative process of designing, synthesizing, and testing new compounds can lead to the identification of promising drug leads. This Special Issue will provide a platform to showcase cutting-edge research, innovative methodologies, and breakthroughs that leverage computational approaches in pharmaceutical research. It will explore various aspects, including but not limited to: 

• Novel computational techniques and algorithms in drug design;
• Artificial intelligence and machine learning in drug discovery;
• Molecular modeling and simulation for drug development;
• Virtual screening and high-throughput screening methods;
• Structure-based drug design and ligand–receptor interactions;
• CADD in pharmacokinetics (ADME prediction);
• Target and off-target identification;
• Repurposing candidate prioritization;
• Optimization strategies for lead compounds;
• Predictive modeling and toxicology assessments;
• Case studies and successful applications of computer-aided drug design.

We invite you to contribute to this Special Issue by submitting your original research, review articles, or perspectives that encapsulate your expertise and insights. Your contribution would provide readers with valuable knowledge and inspire further advancements in the field.

Dr. Dragos Paul Mihai
Prof. Dr. George Mihai Nitulescu
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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Pharmaceuticals 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 2900 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.