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 (31 December 2020) | Viewed by 3971
Special Issue Editor
Interests: natural product chemistry (isolation and structure elucidation); secondary/specialized metabolism; metabolic profiling; molecular modelling; docking and dynamics; bioorganic and medicinal chemistry; anti-parasitic, anti-cancer; anti-fungal; anti-inflammatory bioactive compounds
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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
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Keywords
- 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
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