Consensus-Based Approaches to Rational Drug Design and Predictive Toxicology
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Toxicology".
Deadline for manuscript submissions: 31 December 2025 | Viewed by 24
Special Issue Editor
Special Issue Information
Dear Colleagues,
The drug discovery and development process often represents a complex endeavor. Over the last decade, due to the constantly rising prevalence of certain diseases, as well as a reduction in the efficacy of drugs, there has been a pressing need to create and establish protocols allowing researchers to routinely design and curate local libraries of potentially bioactive compounds to be screened and tested.
In the past, simple assays relied on single tests to determine predictive biological activities and potential toxicity. More recently, it has become clear that a consensus-based approach is more effective. Consensus, in this context, refers to the use and application of more than one source, algorithm, or protocol to support a hypothesis. This can be used to predict not only in vivo efficacy but also potential toxicity and unwanted side effects, one of the main risks in drug design. Although this can be avoided to some degree by steering clear of known toxicophores, they may not always be obvious, as some functional groups easily transform into more reactive and in turn more toxic species, highlighting the importance of using more than one method to confirm that compounds show a potential activity of interest and are relatively safe.
Hence, multidisciplinary efforts combining in vitro, in silico, and/or in vivo work have provided novel ways of improving assessment and focusing resources where they can be of most use.
This Special Issue will provide a compendium of successful scenarios where a consensus-based approach has led to the discovery and development of bioactive compounds that lack significant toxicity. We welcome works for this Special Issue that qualify as multidisciplinary efforts, without heavy reliance on predictive software, instead using rational design based on a target, known pharmacophores, and/or fragment-based modifications.
Suggested topics include, but are not limited to, the following:
- Enhanced sampling methods for the elucidation of structural mechanisms in proteins;
- The in-depth characterization of natural products and their putative biologic effects;
- Studies of congeneric series to uncover SAR or activity cliffs;
- Developments or advances towards improving our understanding of off-target activity cliffs;
- The identification of privileged structures using virtual screening;
- The development of pipelines or workflows for virtual screening optimization;
- The development of multi-target ligands;
- Consensus approaches in toxicity prediction.
Miss Yelzyn Galván-Ciprés is the Guest Editor Assistant and will help manage this Special Issue.
Dr. Fernando Daniel Prieto-Martínez
Guest Editor
Manuscript Submission Information
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Keywords
- drug design
- bioactive compounds
- pharmacophore
- molecular dynamics
- protein–ligand interactions
- activity cliffs
- machine learning
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