Descriptors Generator Software
- Free software for fast-calculating descriptors from a two-dimensional chemical structure
- Suitable for small and large datasets
Mold2 calculates a large and diverse set of molecular descriptors encoding two-dimensional chemical structure information. Comparative analysis of Mold2 descriptors with those calculated from commercial software on several published datasets demonstrated that Mold2 descriptors convey sufficient structural information. In addition, better models were generated using Mold2 descriptors than the compared commercial software packages. This publicly available software is developed by the Center for Bioinformatics, which is led by Dr. Weida Tong, at the National Center for Toxicological Research (NCTR).
Please let us know if you would like to download the file or register for updates by contacting NCTRBioinformaticsSupport@fda.hhs.gov.
Resources For You
- About the National Center for Toxicological Research
- Bioinformatics Tools
- Decision Forest
- Mold2 News and Publications