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Special Issue “In Silico Activity Profiling of Natural Products”

Special Issue

Guest Editors are STRATAGEM members Prof. Ilza Pajeva (, from the Department of QSAR and Molecular Modelling, Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, Sofia, Bulgaria and Dr. Mattia Mori ( from the Department of Biotechnology, Chemistry and Pharmacy, University of Siena, Siena, Italy.

The A New Special Issue is Open for Submissions in Molecules MDPI (Impact Factor 4.411 for 2020).

The deadline for submission is 30 September 2021.

For submissions by STRATAGEM members there will be a 30% discount from the Article Processing Charge.

If this is of your interest, you are welcome to send a tentative title and abstract of your paper to us or Ms. Queena Liu (

Please note that this is not a STRATAGEM-specific special issue.

Natural products are well recognized sources of bioactive compounds and they have been studied to find lead structures for years. In recent years, the interest towards compounds of natural origin has increased tremendously due to their growing use as pharmaceuticals and herbal drugs, components of dietary supplements, and cosmetics. Advances in biotechnology have added new impetus to this trend, thus requiring a more extensive evaluation of the pharmacological properties of bioactive compounds of natural origin.

In parallel, computer-aided or in silico methods constitute an integral part of any modern drug research project addressing all aspects of drug action. The role of the in silico models is indisputable for both, directing the rational design of new bioactive molecules and explaining experimental results, thus interacting with and complementing effectively the “wet” experiments on an equal basis. Simultaneously, in silico methods are also developing rapidly, making use of new and more sophisticated artificial intelligence techniques and simulation methods, and more powerful computational facilities.

In this Special Issue of Molecules, we invite the scientific community to submit original research contributions, short communications or review articles that report on the most recent achievements in the development and application of in silico approaches with a special focus on the investigation of natural products. Our aim is to allow the colleagues that work in this field to present their most advanced and reliable findings as well as prospective results. The studies can address pharmacokinetic and pharmacodynamic aspects of the bioactive compound making use of a broad arsenal of in silico approaches such as ligand- and structure-based methods, molecular dynamics simulations, as well as their combination. The incorporation of experimental means of verification of theoretical studies in submitted manuscripts will be considered as a plus.

(1) For more details, please see:

(2) Currently, the median time from submission to first decision in Molecules is approximately 12 days. The median time from submission to final publication is around 30 days, which is attributed to the rapid production processing of the papers upon acceptance of the manuscript.

(3) The submission deadline is *30 September 2021*. You may send your manuscript now or up until the deadline, as papers will be published on an ongoing basis after being processed. For more details about the submission process, please see

(4) Molecules is fully open access. Open access (unlimited and free access by readers) increases publicity and promotes more frequent citations, as indicated by several studies. Open access is supported by the authors and their institutes. The Article Processing Charge is 2000 CHF, however, for the STRATAGEM members there will be a 30% discount for the submissions.

Source: Molecules MDPI

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