Special Issue "QSAR and QSPR: Recent Developments and Applications II"
Deadline for manuscript submissions: closed (15 March 2021).
Interests: QSPR/QSAR; Monte Carlo method; nanoinformatics; toxicology; nanotoxicology; drug discovery
Special Issues, Collections and Topics in MDPI journals
QSPR/QSAR analysis is a widely used tool for improving knowledge in the fields of natural sciences such as chemistry, biochemistry, medicinal chemistry, and nanochemistry, as well as chemical technology and ecology. There are followers of the above scientific fields. There are opponents in this regard. There are disagreements between researchers who are experts in this large segment of modern science. It is important to integrate different opinions to reach a consensus. It is important to integrate different conceptions of QSPR/QSAR to determine the advantages and disadvantages of various approaches. Most of the problems of QSPR/QSAR persist for a long period of time, e.g., the validation of a model and the definition of the domain of applicability. Besides the mentioned ones, new problems are realized, e.g., how to use the Internet for QSPR/QSAR applications, how to connect traditional experiments and computational experiments, and how to apply data on molecular structures to build up a predictive model. These "simple" questions have not been completely answered yet. Moreover, complete answers to the above questions have hardly even been suggested at all. The joint consideration of organic, inorganic, and metal-organic compounds is impossible. Each of the above classes of compounds requires an individual approach. Special paradigms are necessary for developing predictive QSPR/QSAR models for polymers. Factually, each kind of nanomaterial—such as a fullerene derivative, nanotube, multiwalled nanotube, or quantum dot—again requires a special approach and even a special paradigm, since most nanomaterials have no molecular structure according to "classic" interpretation at all. Nevertheless, the above tasks can be at least partially discussed in this Special Issue.
Prof. Alla P. Toropova
Manuscript Submission Information
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- Combinatorial Chemistry
- Drug Discovery
- Risk Assessment
- Toxicity of Industrial Pollutants
- Physicochemical Descriptors
- Quantum Mechanics Descriptors
- Optimal Descriptors
- Topological Indices
- Monte Carlo Method
- Molecular Docking
- QSAR and QSPR: Recent Developments and Applications 2021 in Chemistry (2 articles)
- QSAR and QSPR: Recent Developments and Applications III in Molecules (4 articles)
- QSAR and QSPR: Recent Developments and Applications in Molecules (16 articles)