Advanced In Silico Methods and Digital Platforms for 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 Informatics".
Deadline for manuscript submissions: closed (10 July 2024) | Viewed by 5042
Special Issue Editors
Interests: computer-aided drug design; predictive toxicology; chemoinformatics; artificial intelligence; digital platforms
Special Issues, Collections and Topics in MDPI journals
Interests: peptide–protein interactions; protein–protein interactions; drug repurposing; binding site mapping; machine learning; classification models; molecular docking; predictive toxicology
Special Issues, Collections and Topics in MDPI journals
Interests: artificial intelligence; machine learning; cheminformatics; molecular docking; molecular dynamics; 3D-pharmacophore modeling; drug repurposing
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
In recent years, the unprecedented advancements in computer-assisted drug discovery and predictive toxicology have allowed powerful and reliable models to be built from large amounts of data. In this respect, pharmaceutical companies and academia have made remarkable investments to generate customizable tools, services, and technologies that are capable of reaching impressive standards.
For this Special Issue, we call on medicinal chemists and toxicologists to share their experiences on the design of novel methods and the implementation of digital platforms, in order to provide practical answers to challenging issues related, but not limited to, drug repurposing, target fishing, bioactivity prediction, de novo design, molecular docking, molecular dynamics, homology modeling, virtual screening, QSAR, and alternative methods for the prediction of toxicological endpoints.
In light of this, we are delighted to invite international scientists to contribute to this Special Issue with research articles, mini-perspectives, and brief articles describing recent methods and platforms for drug discovery and predictive toxicology.
Feasible topics of interest can include:
- Drug repurposing;
- Target fishing;
- Bioactivity prediction;
- de novo design;
- Chemoinformatics;
- Molecular docking;
- Molecular dynamics;
- Homology modeling;
- Virtual screening;
- QSAR and read across;
- Alternative methods.
Prof. Dr. Orazio Nicolotti
Dr. Daniela Trisciuzzi
Dr. Nicola Gambacorta
Guest Editors
Manuscript Submission Information
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Keywords
- computer-aided drug design
- predictive toxicology
- chemoinformatics
- artificial intelligence
- explainable artificial intelligence
- machine learning
- deep learning
- digital platforms
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