Article:kdr06

From Open Babel
Revision as of 20:07, 28 December 2006 by Ghutchis (Talk | contribs)

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search
@article{kdr06, 
  author = {A. Karwath and L. De Raedt}, 
  title = {SMIREP: Predicting Chemical Activity from SMILES}, 
  journal = {Journal of Chemical Information and Modeling}, 
  year = {2006}, 
  volume = {46},
  pages = {2432--2444},
  abstract = {Most approaches to structure-activity-relationship (SAR) prediction proceed in two steps.
In the first step, a typically large set of fingerprints, or 
fragments of interest, is constructed (either by hand or 
by some recent data mining techniques). In the second step, 
machine learning techniques are applied to obtain a 
predictive model. The result is often not only a highly accurate
but also hard to interpret model. In this paper, we demonstrate
the capabilities of a novel SAR algorithm, SMIREP, which tightly
integrates the fragment and model generation steps and which
yields simple models in the form of a small set of IF-THEN rules.
These rules contain SMILES fragments, which are easy to understand
to the computational chemist. SMIREP combines ideas from the 
well-known IREP rule learner with a novel fragmentation algorithm
for SMILES strings. SMIREP has been evaluated on three problems:
the prediction of binding activities for the estrogen receptor
(Environmental Protection Agency's (EPA's) Distributed Structure-Searchable
Toxicity (DSSTox) National Center for Toxicological Research estrogen
receptor (NCTRER) Database), the prediction of mutagenicity using
the carcinogenic potency database (CPDB), and the prediction of
biodegradability on a subset of the Environmental Fate Database (EFDB).
In these applications, SMIREP has the advantage of producing easily
interpretable rules while having predictive accuracies that are
comparable to those of alternative state-of-the-art techniques.},
  doi = {10.1021/ci060159g} 
}