The use of RECON/PEST software and electron density-derived descriptors for virtual high throughput database screening and refinement
PPT Slide
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RECON Main Screen
Configure Panel – Input Menu
Interactive SMILES Input
RECON with SMILES input
File selection example – mol2
File list panel after file selection
Transferable Atom Equivalents
Atomtyper assignment algorithm
Theory of
The TAE atomic surfaces
TAE Descriptors
Electron Density-Derived Descriptors
Electron Density Derived Descriptors
Wavelet Decomposition
Electron Density-Derived Molecular Properties: Wavelet Coefficient Descriptors (WCD)
output
review
Timing performance
Probe Proteins
Protein Retention Modeling & Prediction
PEST descriptors
Benzene Electrostatic Potential
Benzene Politzer Ionization Potential
Benzene Kinetic Energy K and Laplacian ???
SVM regression
Data Analysis Technique
SMUT preview
Summary
Acknowledgements
Email: brenec@rpi.edu
Home Page: http://www.drugmining.com