TY - JOUR
AU - Reiling, Stephan
AB - A novel technique for similarity searching is introduced. Molecules are represented by atom environments, which are fed into an information-gain-based feature selection. A naïve Bayesian classifier is then employed for compound classification. The new method is tested by its ability to retrieve five sets of active molecules seeded in the MDL Drug Data Report (MDDR). In comparison experiments, the algorithm outperforms all current retrieval methods assessed here using two- and three-dimensional descriptors and offers insight into the significance of structural components for binding.
TI - Molecular similarity searching using atom environments, information-based feature selection, and a naïve Bayesian classifier.
JF - Journal of Chemical Information and Computer Sciences
DO - 10.1021/ci034207y
DA - 2004-03-19
UR - https://www.deepdyve.com/lp/pubmed/molecular-similarity-searching-using-atom-environments-information-f4XqFOi3W0
SP - 170
EP - 8
VL - 44
IS - 1
DP - DeepDyve
ER -