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PowerMV: A software environment for statistical analysis, molecular viewing, descriptor generation, and similarity search.

Jack Liu, Jun Feng, Atina Brooks and Stan Young
National Institute of Statistical Sciences



Basic Functions:

• Supports MDL SDF format
• Displays molecules in multiple columns.

• Displays properties contained in SD file in a table.
• Anti-alias technology for best picture quality.
• Table of molecule pictures and properties can be exported to Excel (Office XP and above) to generate personalized reports.
• Calculates three types of binary atom pair descriptors and continuous weighed burden numbers.
• Searches over ACL library to determine possible mechanisms or side effects. The user can create and load their personal databases.

• Calculates Drug-like properties like LogP, PSA, MW, HBAs, HBDs, etc.

• Builds regression model using Least Angle Regression (LARS) and LASSO-2

• Builds regression and classification model using Random Forest through graphical interface to R.

• Cluster analysis with KMeans through graphical interface to R.

• Outlier detection using tetrads method (Douglas Hawkins, et al). (Code implemented by Andrew Wong).

• Novel robust single value decomposition (RSVD) for large datasets with missing values or outliers.

 


BASIC VERSION Download Now!

Version 0.61 released! 02/03/2005

Notes: Users from Denmark and some other European countries should change Regional Setting to U.S. to avoid a file saving bug.


AFFILIATE VERSION Download (requires affiliate userid and password)

Version 0.71 released! 06/08/2006

Become a NISS affliate and get our latest version with better graphics, better descriptors, and substructure searching functions.


 

PowerMV READ-ME FILE

 


DATA SET:

Data set of 317 compounds in 21 biological classes from Xue 2002


PowerMVDescriptorsV01

GUI overview: Projects are stored on the left and contents of a folder on the right.

 

Compound Viewing: Compounds are displayed in a grid. The cell size and number of columns in the display are under user control.

 

Search Results: By right clicking on a compound in the compound viewing panel, a menu appears. One choice is to similarity search. Clicking similarity search gives a dialog where the data base to be searched and the search method can be selected. Here 6 of 10 near neighbors are displayed in the right panel. Ctrl click on compounds moves them to the Structure Comparison window. Click, select, a compound moves the compounds and its attributes to the top of the Attribute Comparison panel.

Prerequisites:

1.      Microsoft .net 1.1 and above (required)

2.      R 2.3.1 (required for RandomForest and KMean. You need to install randomForest package within R after R installation.)

3.      DirectX 9.0c Runtime (optional for 3D viewing)



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 This page updated on June 26, 2006 1:11 PM