CTD software engineers integrate these data with each other and with external datasets to generate novel inferences between chemicals, genes, diseases, Gene Ontology (GO) annotations and pathways; predict molecular pathways affected by chemical exposures; and identify similar chemicals and diseases based on shared toxicological profiles (15 17).
Within the ontology, chemical entities are classified based on shared structural features and also based on their roles and activities in biological systems.
A chemical fingerprinting approach was used to relate the structure of different pairs of probes based on shared similarities in the specific atoms and sub-fragments captured by the 2-dimensional connectivity of the chemical structure of the molecules.
We evaluated the chemical diversity of the NINDS-II compounds (Fig. 2) based on: (i) the types and distribution of molecular scaffolds (Bemis and Murcko, 1996; Singh et al., 2009), (ii) measures of molecular similarity based on shared substructural features (Willett et al., 1998) and (iii) the chemical-space distribution of the compounds (Maggiora and Shanmugasundaram, 2011).
Following the primary reconciliation of metabolites sharing structural similarity (i) or chemical nomenclature (ii), and the subsequent initial matching of reactions based on shared metabolites (iii) and/or cross-references (iv), both MNXref and MetRxn apply iterative procedures that utilize information on reaction context to increase the number of reconciled metabolites.
Thus, these compounds were submitted for pharmacophore model generation based on the shared chemical features.
An institution is based on shared values and with institutional learning, individuals adapt to shared values.
