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Special Issue "Molecular Modeling Analysis and Conformational Search of Natural Products and Synthesized Compounds"
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: closed (30 October 2020) | Viewed by 9089
Special Issue Editor
Interests: drug design; molecular modeling; molecular dynamics; virtual screening; pharmacophore modeling; drug repurposing; natural products
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
In the last two decades, molecular modeling has played a pivotal role in the rational drug discovery process due to improved computational technologies and the availability of structural and biological information on active compounds and potential targets. In order to design a potent and selective drug, it is crucial to understand essential ligand–receptor interactions by analyzing structural information from X-ray crystal and NMR structures of ligand–protein complexes. Ligand conformational properties are of key importance both in structure-based and in ligand-based design. Accounting for the full molecular flexibility of both ligands and proteins simultaneously is extremely complex, and the need for low-energy conformers, especially aimed at finding bioactive conformation, has been long recognized. Therefore, several search algorithms and sampling methods have been developed and implemented in protocols for generating conformers of small, drug-like molecules. In this context, the study of natural products is still attracting a great scientific attention, and their current importance as valuable leads for drug discovery is undebatable.
The aim of this Special Issue is to present a modern overview of recent developments in molecular modeling analysis and the conformational search for natural products and synthesized compounds. Reviews, full papers, and short communications, covering the methodological and theoretical aspects of the current trends in the drug discovery process, are all welcome.
Dr. Anna Artese
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.
- Conformational search
- Molecular docking
- Protein–ligand interactions
- Molecular interaction fields
- Molecular dynamics
- Pharmacophore modeling
- Structure-based and ligand-based virtual screening
- Natural compounds
- Synthetic compounds
- Enhanced sampling methods.