Drug Design and Virtual Screening 3.0

Dear Colleagues,

Since the end of the 19th century when aspirin was synthesized by modifying the structure of a natural product, scientists have been engaged in drug design and discovery. The emergence of quantitative structure–activity relationship (QSAR) methods in the 1960s represented a new era of rational drug design. With the development of computational methods and large databases, various drug design and in silico screening technologies have been devised. Researchers can identify the molecular structures essential for pharmacological activity more readily and screen large libraries of compounds with a high degree of specificity. From genes to proteins to drugs, computer-aided drug design methodology plays an increasingly important role in modern drug discovery.

This Special Issue of International Journal Molecular Sciences focuses on drug design, in silico screening, and pharmacogenomic approaches. All articles relating to drug design and discovery are welcomed, including but not limited to the following aspects: CADD methodology, virtual screening of compound libraries by computational methods, structural optimization of lead compounds, modelling studies on the interaction between small molecules and macromolecules, and pharmacogenomics/transcriptomics. Cell-based or animal experiments are also encouraged involving any disease model, but not essential.

Dr. Jia-Zhong Li
Guest Editor

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 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.

• CADD methodology
• QSAR
• pharmacophore modelling
• molecular docking
• virtual screening
• lead optimization
• de novo drug design
• molecular dynamics
• network pharmacology
• pharmacogenomics