Note for: PaDEL‐descriptor An open source software to calculate molecular descriptors and fingerprints
Note for: PaDEL‐descriptor An open source software to calculate molecular descriptors and fingerprints Doi: 10.1002/jcc.21707 - PaDEL – software for calculating molecular descriptors and finger prints o 797 descriptors include § 1D and 2D descriptors – 663 § 3D descriptors – 134 § Fingerprints – 10 types o Calculated using “the chemistry development kit” (CDK) - Available @ http://padel.nus.edu.sg/software/padeldescriptor - Molecular descriptor -- > converting chemical information into useful number/result of some standardized experiment o Using for developing quantitative structure activity relationship (QSAR) models to predict biological activities of novel compounds o Molecular descriptors – classified into 3 types § 1D, 2D and 3D Good molecular descriptor should be; Free/ cheap so it is easily available to researcher Open source – b