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• W2949828523 abstract "Despite the significant improvement of methodology in the field of the in silico drug discovery, the search for selective drugs is still far from trivial. This is especially relevant in the case of designing new medicaments for treatment of central nervous system disorders. In this work, we present a new approach based on the molecular docking and the following electronic properties analysis of ligands' binding poses (electrostatic potential distribution analysis and quantitative topological analysis of the electron density distribution). The proposed protocol significantly increases the success rate of the selective 5-HT7R ligands against 5-HT1AR selection from the prepared databases (the rise from 33.3% to 77.8% and from 22.7% to 62.5% for training and testing sets, respectively). The presented approach can be applied as a supportive method in the virtual screening of ligands databases." @default.
• W2949828523 created "2019-06-27" @default.
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• W2949828523 creator A5064915633 @default.
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• W2949828523 date "2019-09-01" @default.
• W2949828523 modified "2023-09-23" @default.
• W2949828523 title "Electrostatic potential and non-covalent interactions analysis for the design of selective 5-HT7 ligands" @default.
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• W2949828523 doi "https://doi.org/10.1016/j.jmgm.2019.06.007" @default.
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