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1 Molecular descriptors are calculated for chemical compounds and used to develop quantitative structure activity relationship … To implement molecular descriptors that can efficiently perform very large calculations, certain calculation algorithms were improved. A molecular descriptor “is the final result of a logic and mathematical procedure which transforms chemical information encoded within a symbolic representation of a molecule into an useful number or the result of some standardized experiment”. It computes 1875 descriptors (1444 1D, 2D descriptors and 431 3D descriptors) and 12 types of fingerprints. Introduction. PaDEL-Descriptor calculates molecular descriptors and fingerprints. This behavior can be described by important physico-chemical properties of the drug molecule. The behavior of drugs in the different biological processes of the human body is governed by the molecular structure. Transformation-based Moloptimiser; All molecular transformations; Baskets; Tags; Set area of interest... User-related changes; Batch data upload

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