MOLFEAT - Bioinformatics & Drug Design group [BIDD]

MOLFEAT
Molecular Feature Server

MOLFEAT (Version 2012)

For computing molecular fingerprints and molecular descriptors of molecules from their 3D structures, and for computing activity of compounds of specific chemical types against selected targets based on published Quantitative Structure-Activity Relationship (QSAR) models.

The current version covers 1,114 fingerprints, 3,977 molecular descriptors, and 23 QSAR models for 16 chemical types against 14 targets. For introduction to current version of MOLFEAT, please see the Reference Manual.

MOLFEAT try-out page with sample structures provided.

Computation of molecular fingerprints and descriptors:

Please select type of molecular fingerprints or descriptors:

Please upload your molecular structure:
The 3D structure MUST be provided in MOL format for single molecule and SDF format for multiple molecules. (Examples)


Results of single molecule in MOL file will be displayed and can be downloaded; Results of multiple molecules in SDF file can ONLY be downloaded from webpage.

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Computation of activity of compounds of specific chemical types against selected targets:

Please select QSAR models:

Please upload your molecular structure:
(A) The input structure MUST be provided in MOL format. (Examples) (B) The input molecule MUST be of the same chemical type as indicated in the selected ......QSAR model, otherwise the prediction results may be inaccurate.

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If you find any error or bug in this web servise, please kindly reprot to Dr. Zhu.

visits since Dec 31, 2009


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