Talks & Posters
|
PubChem Bioassays as a Source of Polypharmacology talk presented at the 236th ACS National Meeting, Philadelphia, PA. August 2008 |
 |
||
|
Numerical Characterizati
on of Structure-Activity Relationships from a
Medicinal Chemists Point of View talk presented at the 31st National Medicinal Chemistry Symposium, Pittsburgh, PA. June 2008 |
|
||
|
Combining Global and Local Approaches to Model Domain
Applicability talk presented at the 235th ACS National Meeting, New Orleans, LA. April 2008 |
|
||
|
I Don't Care Where My Data and Methods Are: A
Web-Service Approach for Distributed Access to Methods,
Data and Models talk presented at the 235th ACS National Meeting, New Orleans, LA. April 2008. |
|
||
|
The Structure Activity Landscape Index: Visualization
and Applications talk presented at Eli Lilly & Co., Indianapolis, IN. March 2008. |
|||
|
Characterizing and Utilizing Structure Activity
Landscape talk presented at Abbott Laboratories, Chicago, IL. January 2008. |
|||
|
Random Forest Ensembles Applied to MLSCN Screening Data
for Prediction and Feature Selection talk presented at the 234th ACS National Meeting, Boston, MA. August 2007. |
|
||
|
Characterizing the Density of Chemical Spaces and its Use in
Outlier Analysis and Clustering talk presented at the Novartis Institute for Biomedical Research, Cambridge, MA. August 2007. |
|
||
|
Using Semantic Information for Feature Selection poster presented at the Gordon Research Conference on Computer Aided Drug Design, Tilton, NH, August 2007. |
 |
||
|
Integrating R with the CDK: Enhanced Chemical Data Mining talk presented at the Central Regional ACS, Covington, KY, May 2007. |
|
||
|
The Development and Deployment of Predictive Toxicology Models talk presented with Stephan Schurer (Scripps, FL) at the MLSCN Steering Committee meeting, Philadelphia, May 2007 |
|
||
|
Spectral Clustering of Chemical Datasets talk presented at the 233rd ACS National Meeting, Chicago, March 2007. |
|
||
|
A Tiered Screen Protocol for the Discovery of Structurally Diverse HIV Integrase Inhibitors talk presented at the 233rd ACS National Meeting, Chicago, March 2007. |
|
||
|
Making the Most of Predictive Models talk presented at Openeye CUP 8, Santa Fe, NM, February 2007 |
|
||
|
The Role of the Neighborhood in QSAR Modeling and Cheminformatics talk presented at the Dept. of Pharmaceutical Technology, Jadavpur University, Calcutta, January 2007 |
|
||
|
Local Lazy Regression: Making Use of the Neighborhood to Improve
QSAR Predictions talk presented at the 232nd ACS National Meeting, San Francisco, September 2006 |
|
||
|
R-NN Curves: A Method for Diversity Analysis and Cluster Identification poster presented at the 232nd ACS National Meeting, San Francisco, September 2006 |
|
||
|
Chemical Spaces: Modeling, Exploration & Understanding talk presented at the CICC - MACE - Lilly Workshop, Indianapolis, August 2006 |
|
||
|
Writing & Using Web Services talk presented at the CICC - MACE - Lilly Workshop, Indianapolis, August 2006 |
|
||
|
Navigating Molecular Haystacks: Tools & Applications talk presented at the School of Informatics, Indiana University, Bloomington, April 2006 |
|
||
| Scalable Partitioning & Exploration of Chemical Spaces Using
Geometric Hashing talk presented at the 2006 ACS Meeting in Atlanta |
|
||
|
Computational Tools & Protocols For Drug Discovery talk presented at the School of Pharmacy, University of Maryland, Baltimore, March 2006 |
|||
|
A Tiered Screening Protocol for the Discovery of Structurally Diverse HIV Integrase Inhibitors poster presented at the 2nd Annual Computation Day, Pennsylvania State University, University Park, February 2006 |
|
|
|
| Extending Validation and Providing Interpretability for QSAR Models talk presented at JPL, Pasadena, September 2005 |
|
||
| Integrating R with the CDK for QSAR modeling talk presented at the 2005 ACS Meeting at Washington D.C. |
|
||
| Applications of Spectral Clustering to Chemical Datasets poster presented at the Gordon Conference on Computer Aided Drug Design, Tilton, NH, August 2005 |
|
|
|
| The Interpretation of Neural Network QSAR Models Using Weights & Biases talk presented at the 2005 ACS Meeting at San Diego |
|
||
| The Validation & Interpretation of QSAR Models talk presented at NCI Frederick, February, 2005 |
|
||
| How Well Can a QSAR Model Handle New Datasets? poster presented at the 2004 ACS Meeting, Philadelphia |
|
|
|
| Generation of QSAR Sets With A Self Organizing Map poster presented at the 2003 ACS Meeting, NYC |
|
|
|
| Testing Biases in QSAR Set Composition | |
||
| A Laser, a GA and some Molecules: Ingredients for a Controlled Photochemistry. |
|
HTML | Report |
| The Use of a SOM to Generate QSAR Sets | |
HTML | Report |
| Using Quantum Dots in Fluorescence Energy Transfer Studies |
|
HTML | Report |
Group Meeting
| Kohonen Self Organizing Maps (incomplete) | |
HTML |
| Diversity Indices (I) | |
HTML |
| Diversity Indices (II) | |
HTML |
| Descriptor Manager | |
HTML |
| Atom Pairs as Descriptors | |
HTML |
| Sphere Exclusions Method for Set Generation | |
HTML |
| A QSAR Study of Artemisinin Analogs (I) | |
HTML |
| A QSAR Study of Artemisinin Analogs (II) | |
HTML |
| A Comparison of QSAR Models From Sets Created by the KSOM Method & the Sphere Exclusion Method |
|
HTML |
| Matching QSAR Sets - Using Non Parametric Statistics as QSAR Tools |
|
|
| Matching QSAR Sets - Statistics & Atom Pairs | |
|
| Matching QSAR Sets - Sphere Algorithms & Atom Pairs |
|
|
| Matching QSAR Sets - Sphere Algorithms, Fingerprints & Random Forests |
|
|
| Matching QSAR Sets - SPE, Clustering & Weighted/Sampled Classification |
|