Special Issue "Computational Methods for Drug Discovery and Design"
Deadline for manuscript submissions: closed (30 December 2019).
Interests: molecular modeling; molecular simulations; computational biochemistry; computer-aided drug design; protein kinase inhibitors
Special Issues and Collections in MDPI journals
In recent decades, drug design processes have been often assisted by computational methods. Such methods have been crucial to sustain the current development of medicinal chemistry research. It is rare to see a medicinal chemistry project without the support of computational methods belonging to the fields of pharmaceutical modeling, molecular modeling and simulation, cheminformatics, bioinformatics, computational chemistry, and biochemistry. These methods encompass tools that contribute to the finding of novel drugs or the processing of available information for creating useful knowledge about the interactions between bioactive ligands and their biological targets.
In this Special Issue, we are seeking original articles, short communications, or review articles focusing on the use of computational methods for drug design processes. Papers employing the computational methods available for in silico drug design, such as docking, molecular dynamics, QSAR, pharmacophore modeling, virtual screening, free energy calculations, density functional theory applications, and QM/MM, are welcome. Papers combining both experimental and computational studies are also desired.
Prof. Julio Caballero
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 papers will be 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 2000 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 modeling
- Molecular simulation
- Computer-aided drug design
- Molecular dynamics
- Virtual screening