Project DDASSL ñDrug Design And Semi-Supervised Learning (NSF/KDD IIS-9979860)

Table of Contents

PPT Slide

Project DDASSL ñDrug Design And Semi-Supervised Learning (NSF/KDD IIS-9979860)

The RECON/TAE Reconstruction Method: TAE ìWhole-Moleculeî Descriptors

PPT Slide

QSAR Modeling with 3D Electronic Property Descriptors

Molecular Shape Encoding - ìShape Signaturesî

Internal Molecular Ray Collision Detection

Internal Molecular Ray Collision Detection

Implementation: Surface Property-Encoded Ray Tracing

Implementation: Surface Property-Encoded Ray Tracing

Implementation: Surface Property-Encoded Ray Tracing

Implementation: Surface Property-Encoded Ray Tracing

TAE Electron Density-Derived Properties

TAE-Derived Hybrid Shape-Property Distribution

Shape-Aware Molecular Descriptors from Property/Segment- Length Distributions

HIV Reverse-Transcriptase Inhibitor Dataset

Shape/Property Distributions (PIP)

Shape/Property Distributions (EP)

Shape/Property Distributions (BNP)

Shape/Property Distributions (Laplacian)

Shape/Property Distributions (Rho Gradient)

Shape/Property Distributions (Bounce Angle)

PPT Slide

Summary

Acknowledgements

Reserve Slides

Shape/Property Distributions (Fukui)

Shape/Property Distributions (Electronic KE K)

Shape/Property Distributions (G Gradient)

Shape/Property Distributions (Electronic KE G)

Shape/Property Distributions (K Gradient)

Email: r.zauhar@usip.edu

Home Page: http://tonga.usip.edu/zauhar

Other information:
This is a presentation by C. Matthew Sundling, Curt Breneman's student, from the Dept. of Chemistry at Rensselaer Polytech. Contact Matt and Curt as sundlm@rpi.edu and brenec@rpi.edu, respectively

Download presentation source