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Mold2

Free software for fast-calculating descriptors from a two-dimensional chemical structure that is suitable for small and large datasets

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).

Download

Visit https://www.fda.gov/science-research/mold2/access-Mold2 to access Mold2.

Click here to view the Mold2 Tutorial

Contact Information

Please address any questions or suggestions to Dr. Huixiao Hong, National Center for Toxicological Research, at 870-543-7296 or Huixiao.Hong@fda.hhs.gov.

Mold2 is a product designed and produced by the National Center for Toxicological Research (NCTR).  FDA and NCTR retain ownership of this product.

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