PowerMV is a software environment for statistical analysis, molecular viewing, descriptor generation, and similarity search. In this presentation we will study about two modules nearest neighbor search an molecular descriptor generation.

1. PowerMV
Nixon Mendez
Department of Bioinformatics

2. INTRODUCTION
 PowerMV is a software environment for statistical analysis, molecular
viewing, descriptor generation, and similarity search.
 A free version of PowerMV (0.6) is available at www.niss.org/PowerMV.
 It was developed by National Institute of Statistical Sciences.
 The PowerMV package was written in Visual C# and C++; it runs under
Microsoft .NET framework.

3. 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.

4. Basic Functions:
• 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
•Classification model using Random Forest through graphical interface.
•Cluster Analysis.

5. Need for using Software?
 PowerMV is an operating environment to help the biologist make the
initial evaluation of HTS data.
 This program is designed for use by biologists and statisticians.
 Provides viewing of compound structure files, computation of basic
biologically relevant chemical properties.
 It helps the nonmedicinal chemist, biologist and statistician put
compounds into a potentially informative biological context.
 It’s limitation is defined by its computational power of the system
used.

6. GUI

7. Open the compound file (SDF file)

8. A compound file will appear in the Compound folder

9. Double click this file to see the compounds.

10. Right click on a compound to view in 3D mode

11. 3D View

12. NEAR NEIGHBOR
SEARCHING

13. Algorithm used
 “Guilt by association” strategy
 We expect our hit compound to behave like compounds
with similar structures.

14. Right click on one of the compounds & select Search
database

17.  The upper left compound is the target compound that came from
Xue317.
 Initially the 10 closest hit from LOPAC are given in two columns on
the right side of the screen.
 Here we see the three most similar compounds from the curated data
set along with the target compound.
 The attributes of the near neighbor compounds are given along the
bottom of the screen.

19.  So if A007 were a hit from HTS, similar compounds in this curated
data base would indicate the compound is likely to be an antibiotic
that interferes with cell wall synthesis.

20. GENERATING
DESCRIPTORS

22. DESCRIPTORS

23. THANK YOU