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Special Issue "Hit Generation and Verification for Novel Lead Compounds"

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

Deadline for manuscript submissions: 30 June 2018

Special Issue Editor

Guest Editor
Dr. Jóhannes Reynisson FRSC

School of Chemical Sciences, University of Auckland, New Zealand
Website | E-Mail
Interests: virtual screening; molecular modelling; known drug space; density functional theory

Special Issue Information

Dear Colleagues,

Identifying quality hit compounds in drug discovery projects is a crucial step towards a clinical candidate. Without viable hits against the chosen target, no further progress can be made. A host of approaches have been developed to generate hits, e.g., various screening technologies, as well as traditional bioprospecting. After a hit has been found, a preliminary structure activity relationship (SAR) needs to be established against the target using biochemical and/or biophysical assays. Ligands can either be procured from commercially available compound collections using similarity methods or synthesized. Furthermore, the ligands must lie in a favorable region of chemical space. The SAR results can be checked using molecular modelling against the crystal structure of the target. Finally, cell-based assays are used to test the efficacy of the ligands verifying that their target can be modulated with a small molecule and indeed effects a desirable biological response such as apoptosis for anticancer drug development, i.e., the target is druggable.

A linear process is described here but more often than not it is very convoluted, e.g., the hypothesised target does not respond to the ligands but an excellent efficacy is observed in cell based assays or the activity of the hit is found in a cell based screen and the target needs to be identified. To complicate the process even further, many ligands modulate a host of different targets and finally the nebulous concepts of serendipity needs, somehow, to be considered.

In this Special Issue we wish to focus on the area in drug discovery where hits are identified and verified creating viable leads, laying the foundation for successful development of drug candidates.

Dr. Jóhannes Reynisson FRSC
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.


  • Screening – high throughput; virtual; fragment based
  • Similarity searching
  • Synthesis
  • Chemical space
  • Structural activity Relationship (SAR)
  • Biochemical assays
  • Biophysical assays
  • Cell based assays
  • Druggability

Published Papers

This special issue is now open for submission.
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