New Computational Methodologies for Computer-Aided Drug Design and Chemoinformatics
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 (20 November 2024) | Viewed by 7092
Special Issue Editor
Interests: chemoinformatics; quantitative structure activity relationship (QSAR); molecular modeling; computer aided molecular design; computational chemistry; materials informatics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Chemoinformatics is a multidisciplinary area of research primarily engaged with the collection, deposition, retrieval, and analysis of information in order to address chemistry-related problems. The analysis of chemistry-related data can take many forms, with one of the most important ones being quantitative structure–activity relationship (QSAR). QSAR can be broadly defined as the usage of mathematical models to find correlations between molecular activities (defined in the broadest possible sense) and a set of structure-based descriptors. Starting with early studies by Hansch and co-workers, the field has rapidly evolved through many significant advances, including data curation, descriptor calculation, regression and classification algorithms (e.g., Machine Learning algorithms), and evaluation metrics. Over the years, QSAR models have been widely and successfully used in many research areas, including chemistry, biology, toxicology, and material sciences, to both analyse the factors affecting molecular properties and design new compounds.
The purpose of this Special Issue is to provide an overview of the state of the art in current chemoinformatics methodologies, with an emphasis on the QSAR, and to describe how these methodologies are used in molecular modeling and drug design. We welcome original research articles, review articles, and short communications on one or more of the following topics:
- The development, implementation, and application of chemoinformatics databases;
- The development and application of new chemoinformatics tools;
- The development and application of new molecular descriptors;
- The construction and visualization of, and navigation through the chemical space;
- The development of new QSAR algorithms and workflows;
- The application of chemoinformatics and QSAR methodologies in molecular modeling and drug design.
We hope that this Special Issue will serve as an entry point for newcomers into the exciting world of chemoinformatics/QSAR, as well as a valuable reference for more experienced practitioners in the field.
Prof. Dr. Hanoch Senderowitz
Guest Editor
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.
Keywords
- chemoinformatics
- machine learning
- data mining
- quantitative structure activity relationship (QSAR)
- quantitative structure property relationship (QSPR)
- computer aided drug design (CADD)
- molecular descriptors
- databases
- chemical space
- data visualization
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.
Further information on MDPI's Special Issue polices can be found here.
Related Special Issues
- QSAR and Chemoinformatics in Molecular Modeling and Drug Design in International Journal of Molecular Sciences (10 articles)
- QSAR and Chemoinformatics in Molecular Modeling and Drug Design 2.0 in International Journal of Molecular Sciences (9 articles)
- QSAR and Chemoinformatics in Molecular Modeling and Drug Design 3.0 in International Journal of Molecular Sciences (22 articles)
- QSAR and Chemoinformatics in Molecular Modeling and Drug Design 4.0 in International Journal of Molecular Sciences (6 articles)
