0.1 alphaDana KlassenThe Health Care Life Sciences (HCLS) Sindice ontology is used to provide mapping from Linked Data resources that are part of the HCLS.sindice linked life data cloud.A logd distribution coefficient calculated using the ACD/Physchem suite.A logP coefficient calculated by ACD/PysChem Suitean acid base ionization constant calculated using the acd/physchem suite of tools. See documentation for further information on confidence intervals and standard state conditions.an acid base ionization constant calculated using the acd/physchem suite of tools. See documentation for further information on confidence intervals and standard state conditions.A ChEMBL activity is a measurement value that is the output of an ChEMBL assay.A chembl article is a scientific article referenced in the chembl database.A ChEMBL assay is reference to the experiment designed to measure the activitiy of a compoundA chembl cell line is a cell line referenced in the chembl databaseA ChEMBL journal is a journal that is referenced in the ChEMBL databaseA ChEMBL nucleic acid is a nucleic acid referenced in the ChEMBL database. e.g a nucleic acid that was the target of assay testing.A Chembl organism is an organism referenced in the chembl database.A Chembl protein is a protein referenced in the Chembl database.Rule of Five violationsInchi key referenced in the ChEMBL chemical databaseIn ChEMBL the standard type refers to the type of experiment the activity measurement is being used to calculate. e.g IC50 or EC50A chembl tissue is a description of a specific tissue which was used as part of or is a target of an experimental assay.A CTD chemical gene interaction action is the curated effect of a CTD chemical gene interaction. e.g. binding results in "increased activity" A Comparative Toxicogenomics Database (CTD) Biochemical Pathway is a reference to a bioloigcal pathway described in the KEGG database.A CTD Chemical Disease Association is a curated linkage between a CTD chemical and CTD diease based on inferred relationships through a CTD gene entity.A Comparative Toxicogenomics Database (CTD) Chemical is a reference in the CTD database to a chemical entity.A CTD chemical gene association is a curated linkage between a CTD chemical entity and CTD gene entity.A curated association between a chemical and a biochemical pathway referenced in the comparative toxicogenomics database.A CTD disease is a disease that is referenced in a CTD chemcial/gene disease interaction.An inferred gene is used to establish relationships between diseases and chemical compounds in the comparative toxicogenomics database. The inferred gene is associated with a inference score.A CTD organism is an organism referenced in a CTD chemical,gene, or disease interaction.A CTD reference is a reference to a journal article providing supportive evidence to a curated interaction.A ChEMBL units is the unit used in the measurement of a specific assay activity related to some compound.A GOA annotation is a curated gene ontology annotation of a protein referenced in the gene ontology annotation(goa) databaseA Gene Ontology Annotation (GOA) protein is a protien referenced in the gene ontology annotation database.A omim cytogenetic location is the relative location of a gene on a chromosome referenced in the omim database.A omim disorder is a disease that is referenced in the omim database.An OMIM gene is a gene referenced in the omim database.A SIDER drug is a drug referenced in the sider database.A sider drug label information is a text based description of the side effects of frequency of a specific drug sourced from the sider database.A sider frequency is the specific curated side effect frequency extracted from the drug label information related a specific drug referenced in the sider database.A SIDER side effect is a documented appearance of a particular quality, sign, or symptom that is correlated with taking a particular drug referenced in the sider database.The Comparative Toxicogenomics Database (CTD) includes curated data describing cross-species chemical-gene/protein interactions and chemical= and gene-disease associations to illiuminate molecular mechanisms underlying variable suseptibility and environmentally influenced diseases.Online Medelian Inheritance in Man (OMIM) is a comprehensive, authoritative, and timely compendium of human genes and genetic phenotypes. The full-text, referenced overviews in OMIM contain information on all known mendelian disorders and over 12 000 genes. OMIM focuses on the relationhip between phenotype and genotype. It is updated daily, and the entries contain copius links to other genetics resources.SIDER contains information on marketed medicines and their recorded adverse drug reactions. The information is extracted from public documents and package inserts. The available information include side effect frequency, drug, and side effect classifications as well as links to further information, for example drug-target relations.Chembl is a database of bioactive drug-like small molecules, it contains 2-D structures, calculated properties (e.g. loP, Molecular Weight, Lipinski Parameters, etc) and abstracted bioactivities (e.g. binding constants, pharmacology, and ADMET data).A canonical SMILES descriptor is a SMILES descriptor that is produced using a canonicalization algorithm which results in one special generic SMILES among all valid possibilities.An energetic descriptor is a chemical descriptor which captures information about some aspect of the energetic behaviour of a chemical entity.A SMILES descriptor is a structure descriptor that denotes a molecular structure as a graph.A physical descriptor is a chemical descriptor which describes some physical property (quality) of a chemical entity.an isomeric SMILES descriptor is a SMILES descriptor that written with isotopic and chiral specifications.A preferred name is a molecular entity name which is preferred, or recommended, for usage in textual annotations referring to that molecular entity.A dimensional extent descriptor is a physical property descriptor which describes some measurable length, area or volume aspect of a chemical entity.An identifying descriptor is a chemical descriptor which provides an identifier for the chemical entity it is about, which in most cases should aim to be unique and easy to use as an unambiguous reference for the chemical entity.A structural descriptor is a chemical descriptor which is about some aspect of the molecular structure (composition) of a chemical entity.A geometric descriptor is a descriptor that concerns information about size, shape, and relative position.a generic SMILES descriptor is a SMILES descriptor that denotes only the labeled molecular graph (i.e. atoms and bonds, but no chiral or isotopic information).the logarithmic measure of the acid dissociation constant (Ka)A count descriptor is a chemical descriptor which is calculated by counting the number of features of a certain kind which are present in the chemical entity.The mass of a molecule calculated using the average mass of each element weighted for its natural isotopic abundance. E.g., Carbon has two natural isotopes 12 and 13 with relative abundances of 98.9% and 1.1% to yield an average mass of 12.011 g/molA surface area descriptor is a descriptor which describes a measure or calculation of the surface area of a chemical entity.A descriptor that specifies the integer count of bonds in a given molecular entity.A descriptor that reflects the integer number of hydrogen bond donors in a given molecular entity, as determined by a given method. In highly simplified terms, this is usually the count of all negatively or partially negatively charged heteroatoms (e.g. alcohol oxygen) that have covalently attached to them partially positively charged hydrogen atoms that are capable of participating in a hydrogen bond.A descriptor that reflects the integer number of hydrogen bond acceptors in a given molecular entity, as determined by a given method. In highly simplified terms, this is usually the count of all negatively or partially negatively charged heteroatoms (e.g. alcohol oxygen) capable of accepting a hydrogen bond.The logarithm of octanol-water partition coefficient, which is the ratio of the molecules dissolved in octanol to those dissolved in pure un-ionized water upon mixture equilibration. This can be measured or predicted. The value is dimensionless. May depend on molecular conformation when computed.a bond count that denotes the integer number of rotors in the molecule, generally single bonds torsion around which produces non-identical geometric molecular configurations.The ALogP descriptor described by Ghose and Crippen in 1986 and 1987.Number of properties defined in Lipinski’s Rule of 5 (RO5) that the compound fails. Conditions which violate the RO5 are:
Distribution Coefficient calculated at pH7.4Database identifier used by ChEBIDatabase identifier used by KEGGDatabase identifier used by Reactomeidentifier used by the ChEMBL database for compounds, assays, targetsA ChEBI name is a preferred name annotated by the ChEBI database. The ChEBI name has the additional feature that it is unique within the ChEBI dataset.