Mold2 News and Publications

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DOWNLOAD THE NEW MOLD2 VERSION NOW.

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New Mold2 Version Released (May 2009) 

This announces the latest version of Mold2 with three notable improvements:

1. A function for pre-processing the input SD file was added to Mold2 to clean the small counterpart molecules such as ions and solvents.
2. The new version can work on larger molecules by improving memory allocation for arrays.
3. The maximum path was increased allowing work on more complicated structures such as fused rings

Publications

Hong, H., Xie, Q., Ge, W., Qian, F., Fang, F., Shi, L., Su, Z., Perkins, R., and Tong, W. 2008. Mold², molecular descriptors from 2D structures for chemoinformatics and toxicoinformatics. Journal of Chemical Information and Modeling. 48(7):1337–1344.

(PDF - 469KB)

 

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.