The TAE/RECON Method in Large Database Mining, QSAR and ADME: A Progress Report on the DDASSL Project
Project DDASSL: Drug Design And Semi-Supervised Learning (NSF IIS-9979860) Overview
PPT Slide
Introduction to
input
output
Overview
Property Modeling with TAE Descriptors
The TAE Reconstruction Method
The TAE data file
Theory of Atoms in Molecules
The TAE atomic surface
Atomtyper assignment algorithm:
Electron Density-Derived Properties
Descriptors
Descriptors (continued)
Electron Density Derived Descriptors
Wavelet Decomposition
Electron Density-Derived Property Modeling: Wavelet Coefficient Descriptors (WCDs)
Electron Density-Derived Molecular Properties: Wavelet Coefficient Descriptors (WCDs)
WCD Generation: Discrete Wavelet Transformation
Application 1: Linear gradient chromatography of proteins in a cation-exchange system
Application 2: Blood-Brain Barrier Modeling WCDs vs Traditional Descriptors
Future Directions: 3D Molecular Field Wavelet Decomposition
Summary
Acknowledgements
Email: nagams@rpi.edu
Home Page: http://www.drugmining.com/