Chemoinformatics and Molecular Modeling of Pharmacologically Active Biomolecules: A Themed Issue in Honor of Prof. José L. Medina-Franco

Dear Colleagues,

In the rapidly evolving field of chemoinformatics, data-driven approaches have emerged as indispensable tools for accelerating drug design and drug discovery, materials science, clinical, and chemical research. Accordingly, this Special Issue aims to showcase the latest innovations, methodologies, and applications that harness the power of chemical data analytics and computational approaches used to generate meaningful and potentially applicable insights in medicinal chemistry.

The key topics and themes included in this Special Issue include:

1. Machine learning and deep learning in chemoinformatics: highlighting novel algorithms, models, and approaches for predictive modeling, property prediction, and virtual screening of chemical compounds.
2. Chemoinformatics for drug discovery: featuring case studies, tools, and strategies for optimizing drug candidate selection, drug design, and target identification through computational methods.
3. Big data analytics in chemistry: discussing how chemoinformatics is used in large-scale chemical data including the development of databases, data integration, and data mining techniques.
4. Chemoinformatics in materials science: exploring the role of this scientific area in designing novel materials with tailored properties for various applications.
5. Chemoinformatics for the environment and toxicological studies: investigating the use of this approach in assessing chemical toxicity, environmental impact, and the design of safer chemicals.
6. Chemoinformatics tools and software: presenting innovative software tools, platforms, and workflows that facilitate chemoinformatics research and their practical applications.
7. Interdisciplinary collaborations: encouraging contributions that showcase successful or ongoing interdisciplinary collaborations between chemoinformaticians, biologists, chemists, and materials scientists.
8. Ethical and regulatory challenges: addressing ethical issues, privacy concerns, and regulatory challenges in chemoinformatics, especially in the context of data sharing and utilization.

We are inviting researchers from academia, industry, and government agencies to contribute original research articles, reviews, and perspectives to this Special Issue, which seeks to generate a deeper understanding of the evolving landscape of chemoinformatics and its increasing role in advancing chemical and materials research. We highly encourage authors to share their work and insights, innovative methodologies, and applications, thus contributing to the ever-expanding impact of this dynamic field.

We very much look forward to receiving your contributions.

Dr. Carlos A. Velázquez-Martínez
Dr. Martín González-Andrade
Guest Editors

Manuscript Submission Information

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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. Biomolecules is an international peer-reviewed open access monthly 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 2700 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.

• drug design
• molecular modelling
• chemoinformatics
• materials science
• big data
• machine learning
• predictive modeling
• toxicology