Special Issue "Receptor-Dependent QSAR Methods"
Deadline for manuscript submissions: 31 July 2019
Dr. Claudiu N. Lungu
Universitatea Babes-Bolyai din Cluj-Napoca, Department of Chemistry, Cluj Napoca, Romania
Interests: QSAR; protein–protein interaction; drug design; bioactivity
The trend in actual QSAR methods evolved, in the last years, from pure statistical methods (using topological, quantum or functional molecular descriptors in providing a mathematical equation, linear or linearizable one, to account for a Quantitative Structure–Activity Relationship—methods independent of the receptor structure and/or independent of the ligands alignment vs. the receptor) to methods more sensitive to the chemical nature and 3D-structure of the receptor, methods called here “receptor-dependent QSAR methods”, where from the title of the proposed issue comes from. In this new view, interactions of ligands with the active site of a protein (i.e., receptor) are of particular interest. Considering QSAR to be only a step in the more complex activity of drug design, also protein primary structure, protein folding/spatial properties which ensure their specificity, the general molecular design and pharmacological properties of ligands will be considered in finding of bioactivity, the main goal in drug discovery. The keywords of interest are listed below.
Prof. Mircea V. Diudea
Dr. Claudiu N. Lungu
Manuscript Submission Information
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- QSAR space
- Drug design
- Ligand-receptor interaction
- Protein folding
- Protein-protein interaction
- Molecular design (Quantum calculations)