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Open Access Research article

Screening of selective histone deacetylase inhibitors by proteochemometric modeling

Dingfeng Wu1, Qi Huang1, Yida Zhang1, Qingchen Zhang1, Qi Liu1, Jun Gao12, Zhiwei Cao1* and Ruixin Zhu134*

Author Affiliations

1 School of Life Sciences and Technology, Tongji University, Shanghai, 200092, P.R. China

2 School of Information Engineering, Shanghai Maritime University, Shanghai, 201306, P.R. China

3 Institute for Advanced Study of Translational Medicine, Tongji University, Shanghai, 200092, P.R. China

4 School of Pharmacy, Liaoning University of Traditional Chinese Medicine, Dalian, Liaoning, 116600, P.R. China

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BMC Bioinformatics 2012, 13:212  doi:10.1186/1471-2105-13-212

Published: 22 August 2012

Additional files

Additional file 1:

Table S4. Structures of 1443 chemical compounds (in SMILE format).

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Additional file 2:

Table S1. Train set used for construction of the proteochemometric models.

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Additional file 3:

Table S2. Test set used for assessment of the proteochemometric models.

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Additional file 4:

Table S3. Protein geometry descriptors.

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Open Data