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…
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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…