Author: Steven J. Wilkens

Machine Learning Applications with JChem

Sep 25, 2013 - Presentation
We present a method for automating the identification and optimization of predictive models in the drug discovery arena. This technique selects appropriate fingerprints and learning metho…

Automated Extraction of Chemical Knowledge from Patents with JChem

Sep 25, 2013 - Presentation
Here we present our automated system for extracting compounds and gene names from patents. We employ a general method that can operate on patents from all patent issuing authorities in a …

HierS: Hierarchical Scaffold Clustering Using Topological Chemical Graphs

Apr 8, 2005 - Publication
An exhaustive ring-based algorithm, HierS, has been developed in order to provide an intuitive approach to compound clustering for analyzing high-throughput screening results. The recursi…