Current Drug Targets

Frontiers Section Editor (Bioinformatics and Biophysics) for the Current Drug Targets ISSN: 1873-5592

Bentham Link

Current Medicinal Chemistry

Section Editor (Bioinformatics in Drug Design and Discovery) for the Current Medicinal Chemistry ISSN: 1875-533X

Bentham Link

Journal of Molecular Structure

Member of the Editorial Board of the Journal of Molecular Structure ISSN: 0022-2860

Journal of Molecular Structure Link

Molecular Diversity

Member of the Editorial Board of Molecular Diversity ISSN: 1381-1991 (Print) 1573-501X (Online)

Molecular Diversity Link

Exploration of Drug Science

Associate Editor for Exploration of Drug Science

Exploration of Drug Science Link

Frontiers in Chemistry

Reviewer Editor for Frontiers in Chemistry ISSN: 2296-2646

Frontiers in Chemistry Link

Organic and Medicinal Chemistry International Journal

Member of the Editorial Board for the Organic and Medicinal Chemistry International Journal ISSN: 2474-7610

Bentham Link


Dr. Walter F. de Azevedo, Jr. has been ranked among the most influential researchers in the world according to a database created by Journal Plos Biology (see news here). Dr. Azevedo`s influential works can be found here. Citation metrics available here.     


Exploring the Scoring Function Space [>>]

     A view of the scoring function space as a way to develop a computational model to predict ligand-binding affinity. 

We envisage protein-ligand interaction as a result of the relation between the protein space (Smith, 1970Hou et al., 2005and the chemical space (Bohacek et al., 1996Dobson, 2004Kirkpatrick & Ellis, 2004Lipinski & Hopkins, 2004Shoichet, 2004; Stockwell, 2004), and we propose to approach these sets as a complex system, where the application of computational methodologies could contribute to understanding the structural basis for the specificity of ligands for proteins. Such approaches can create novel scoring functions to predict binding affinity with superior predictive power compared with classical scoring functions (also known as universal scoring functions)(Ross et al., 2013) available in docking programs (de Azevedo Jr., 2021). We propose to use the abstraction of a mathematical space composed of infinite computational models to predict ligand-binding affinity, named scoring function space (SFS) (Ross et al., 2013; Heck et al., 2017Bitencourt-Ferreira & de Azevedo Jr., 2019; Veríssimo et al., 2022). With the development of the SFS concept, we expect to merge the holistic view of systems biology with machine-learning methods to contribute to drug discovery projects (Bitencourt-Ferreira et al., 2023). By the use of supervised machine learning techniques, we can explore this SFS (Bitencourt-Ferreira & de Azevedo Jr., 2019; Bitencourt-Ferreira et al., 2023) to build a computational model targeted to a specific protein system (targeted-scoring function) (Seifert, 2009). For instance, we created targeted-scoring functions for cyclin-dependent kinases (EC (de Ávila et al., 2017; Levin et al., 2018) and HIV-1 protease (EC (Pintro & de Azevedo, 2017). We developed the programs SAnDReS (Xavier et al., 2016; Bitencourt-Ferreira & de Azevedo Jr., 2019), SFSXplorer, and Taba (da Silva et al., 2020; Bitencourt-Ferreira et al., 2021to generate computational models to predict ligand-binding affinity. These programs are integrated computational tools to explore the SFS concept.    

Call for Papers [>>]

Molecular Structure and Mechanisms of Action of Antioxidants  

Antioxidants are substances which prevent chemical changes caused by exposure to oxygen, in particular formation of free radical species. They have relevant applications in many domains, such as chemistry, materials sciences, biology, biochemistry and microbiology. The activity of antioxidants and their mechanism of action is dictated by the structural features of the molecules involved, the system in which they are present as well as processing and storage conditions, among others. While much research has been carried out on this type of chemical systems, there are still many questions to be answered, in particular regarding their mechanisms of action in biological systems, but also on the relation between the structures of the antioxidant molecules and their properties. 

This special issue focuses on the structure of antioxidant compounds and on the relation of their molecular structure with their mechanisms of action. You are kindly invited to contribute to this Special Issue of the Journal of Molecular Structure.

Guest editors:

Prof. Rui Fausto 
Department of Chemistry,  University of Coimbra - UC 

Prof. Walter F. de Azevedo Jr. 

Prof. Gulce O. Ildiz 
Department of Physics, Istanbul Kultur University - IKU 

Manuscript submission information:

You are invited to submit your manuscript at any time before the submission deadline. For any inquiries about the appropriateness of contribution topics, please contact Prof. Rui Fausto via

The journal’s submission platform (Editorial Manager®) will be available for receiving submissions to this Special Issue. Please refer to the Guide for Authors to prepare your manuscript and select the article type of "VSI: Antioxidants" when submitting your manuscript online. Both the Guide for Authors and the submission portal could be found on the Journal Homepage here: 

Submission Deadline: May 31, 2023

Learn more about the benefits of publishing in a special issue: