Computer-Aided Development: Recent Advances and Expectations
A special issue of Pharmaceutics (ISSN 1999-4923). This special issue belongs to the section "Drug Targeting and Design".
Deadline for manuscript submissions: 20 November 2024 | Viewed by 1315
Special Issue Editor
Special Issue Information
Dear Colleagues,
Computer-aided drug development involves the application of information technologies to identify and develop, on a rational ground, chemical compounds with therapeutic potential. Most often, this encompasses the identification, design and/or modification of an active scaffold (or the combination of known active scaffolds). Classically, drug design processes have focused on the molecular determinants of the interactions between drug candidates and their intended molecular target(s). Nevertheless, in modern times, drug discovery and design are conceived as a particularly complex multiparameter optimization task due to the complicated, often conflicting, property requirements. Computational approaches are also being actively investigated to propose novel pharmacological targets, optimize the design of clinical trials and partially replace participants by computational counterparts (avatar clinical research).
For this Special Issue of Pharmaceutics, we welcome the submission of primary research and review articles that are focused on drug design, drug development, de novo drug design, molecular dynamics, artificial intelligence/machine learning and network pharmacology.
Prof. Dr. Alan Talevi
Guest Editor
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Keywords
- ADME
- ADMET
- antitarget
- drug design
- computer-aided drug design
- computer-assisted drug design
- computer-guided drug design
- ligand-based approaches
- machine learning
- deep learning
- de novo drug design
- fragment-based drug design
- avatar clinical research
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