Power MV

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

Developed by :-Jack Liu, Jun Feng, Atina Brooks and Stan Young National Institute of Statistical Sciences.

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)

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.

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.