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;

1.   Free/ cheap so it is easily available to researcher
2.  Open source – be able to add their own descriptor calculation algorithms
3.  Has graphical user interface for easy usage/command line version -- > run in computer clusters   through software job scheduler
4.  Able to work in multiple OS which supports JAVA
5.  Working with multiple molecular file formats
6.  Able to calculate many types of descriptors