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Special Issue "Small Molecule Drug Design"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Chemical Biology".

Deadline for manuscript submissions: 28 February 2019

Special Issue Editor

Guest Editor
Prof. Adel Nefzi

Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port Saint Lucie, FL 34987, USA
Website | E-Mail
Interests: organic chemistry; medicinal chemistry; small molecules; drug-like compounds; tethered and fused diazacyclic compounds; heterocyclic peptidomimetics; combinatorial chemistry; solid phase organic synthesis

Special Issue Information

Dear Colleagues,

The last two decades have witnessed major breakthroughs in the identification of genes, gene products, metabolic pathways, and signalling pathways, as well as progress in miniaturization and robotics, enabling the development of high-throughput mechanism-based biological assays. How does one approach the challenge of generating diverse small-molecule libraries that are likely to provide robust hits against a wide variety of molecular targets and, at the same time, are sound platforms for rapid optimization, affording potent and selective chemical probes that reside within a novel and biologically relevant chemical space? Since no single library can possibly occupy the entire universe of chemical space, there is a widespread agreement that increased access to chemical diversity is needed to target the whole biological space and thus increase the number of targets that are considered “druggable.” The search for new therapeutic entities can proceed along three principal paths of exploration: random walks, building on existing active structures, and using macromolecules as templates for molecular assembly.

Furthermore, there are several practical considerations involved in the efficient production of new entities designed to provide novel chemical probes. For example, the starting materials should be readily available and inexpensive; the synthetic steps must be straightforward, efficient, and reproducible on a multigram scale, the intermediates and final target species must be readily purified, preferably resulting from clean, high-yielding reactions that require minimal purification.

Because of high attrition rates, especially during the clinical phases of drug development, more attention is needed in the early drug design process on selecting candidate drugs whose physicochemical properties are predicted to result in fewer complications during development and, hence, are more likely to lead to an approved, marketed drug. Techniques such as in vitro experiments complemented with computation methods are increasingly used in early drug discovery to select compounds with more favorable ADME and toxicological profiles.

Prof. Adel Nefzi
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 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 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 1800 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.


  • drug design
  • diversity-oriented synthesis
  • combinatorial chemistry
  • computationally guided synthesis
  • drug-like compounds
  • computer modeling techniques

Published Papers

This special issue is now open for submission.
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