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Special Issue "Combinatorial, Computational and High Throughput Screening for Bioactive/Lead Finding from Nature/Synthesis"

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

Deadline for manuscript submissions: closed (15 February 2019)

Special Issue Editor

Guest Editor
Prof. Dr. Ericsson Coy-Barrera

Bioorganic Chemistry Laboratory, Facultad de Ciencias Básicas y Aplicadas, Universidad Militar Nueva Granada, Campus Nueva Granada, Cajicá 49300, Colombia
Website | E-Mail
Interests: natural product chemistry (isolation and structure elucidation); secondary metabolism; metabolic profiling; molecular modelling; docking and dynamics; bioorganic and medicinal chemistry; anti-parasitic, anti-cancer, anti-fungal and anti-inflammatory bioactive compounds

Special Issue Information

Dear Colleagues,

High throughput screening has been considered since last century as a meaningful strategy for the discovery of bioactives from different sources and to enhance the finding of leads that become clinical candidates as effective therapies in different problems/disorders/diseases. In this sense, combinatorial chemistry was firstly employed in those purposes, due to their remarkable influence on the expansion of the available chemical space (very interrelated to the widening of biological target space) through generation of a large sets of structurally-related substances from different synthetic procedures. Computer-aided design and in-silico protocols/approaches have been also considered as a high throughput screening and they were rapidly used to improve, filtrate and/or depurate the lead/hit finding with high efficieny/efficacy. In contrast, the chemical space had been modestly assisted by compounds from natural sources (e.g., plants, animals, microorganisms, among others) due to the low throughput of traditional/conventional practices. However, this fact has been currently improving as a result of the several recent advances in analytical methods/techniques and the technological development and innovation of different analytical instruments (often hyphenated) for naturally-occurring bioactives identification. Thus, the consequently evolution of innovative combinatorial chemistry, bio and chemoinformatics, chemometrics (e.g., metabolomics and related approaches), the efforts to improve the quality of screening methods to increase throughput, the developing of in-vitro bioassays that truly emulate biological processes and the target identification in the omics age, has led to the regularly discovery of more leads and more targets. Based on these facts, this Special Issue aims to collect some of the latest advances, techniques, approaches, methods, outcome and reviews on topics related to finding/identification of bioactives/hits/leads from natural sources and/or through synthetic procedures using combinatorial, computational, chemometrics and/or other high throughput approaches.

Prof. Dr. Ericsson Coy-Barrera
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 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 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.


  • Bioactives, leads, hits
  • High throughput screening
  • Combinatorial approaches
  • Computational, bio and chemoinformatics approaches
  • Chemometrics and metabolomics
  • Hyphenated techniques
  • In-vitro assays
  • Targets and screening approaches

Published Papers

There is no accepted submissions to this special issue at this moment.
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