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The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular numbering or labeling is assumed as a minimal ...
QSAR/QSPR/QSTR uses numerical chemical information in the form of molecular descriptors and correlates these to the response activity/property/toxicity using statistical techniques. [2] While QSAR is essentially a similarity-based approach, the occurrence of activity/property cliffs may greatly reduce the predictive accuracy of the developed ...
In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index, also known as a connectivity index, is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. [1]
The molecular fragments could be substituents at various substitution sites in congeneric set of molecules or could be on the basis of pre-defined chemical rules in case of non-congeneric sets. GQSAR also considers cross-terms fragment descriptors, which could be helpful in identification of key fragment interactions in determining variation of ...
See: E-Z notation Violet leaf aldehyde, systematic name (E,Z)-nona-2,6-dienal, is a compound having one (E)- and one (Z)-configured double bond. The descriptors (E) (from German entgegen, 'opposite') and (Z) (from German zusammen, 'together') are used to provide a distinct description of the substitution pattern for alkenes, cumulenes or other double bond systems such as oximes.
VCCLAB partition coefficient log P, solubility, data format conversion, molecular descriptors; PubChem online molecule editor that supports SMILES/SMARTS, InChI, and all common chemical file formats; Daylight Depict SMILES to image converter; CACTVS at NCI Structure to image converter; Molinspiration Calculation of molecular descriptors and ...
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The assumptions [3] used for estimating the number of potential pharmacologically active molecules, however, use the Lipinski rules, in particular the molecular weight limit of 500. The estimate also restricts the chemical elements used to be Carbon, Hydrogen, Oxygen, Nitrogen and Sulfur.