Theory and Applications of Graphs in Drug Discovery

Dear Colleagues,

A huge challenge that medical scientists face today is the identification of compounds that are suitable for drug design. In general, selecting the best compounds for drug design is an intricate task because the number of compounds in plants and synthetic libraries is almost infinite. Graph theory, a fast-growing branch of discrete mathematics, offers a natural way of relating compounds with their physical properties or their biological activity.

The aim of this Special Issue is to bring together original research and review articles discussing recent developments in the theory and applications of Graphs in Drug Design. The Issue seeks bio-chemically important mathematical results and non-standard applications of mathematical methods to drug discovery problems. Submissions should consider techniques and applications in depth and at a stretch. Additionally, submissions could also include the applications of graphs in biology and chemistry.

Prof. Dr. Simon Mukwembi
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. Mathematics 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 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.

• graph theory
• graphs
• discrete mathematics
• graph parameters
• molecule
• molecular graph
• biological activity
• inhibition concentration
• structure‒property and structure‒activity studies