Search results
Results from the WOW.Com Content Network
A structural analog, also known as a chemical analog or simply an analog, is a compound having a structure similar to that of another compound, but differing from it in respect to a certain component. [1] [2] [3] It can differ in one or more atoms, functional groups, or substructures, which are replaced with other atoms, groups, or ...
The chemical descriptor space whose convex hull is generated by a particular training set of chemicals is called the training set's applicability domain. Prediction of properties of novel chemicals that are located outside the applicability domain uses extrapolation , and so is less reliable (on average) than prediction within the applicability ...
In chemistry, a derivative is a compound that is derived from a similar compound by a chemical reaction.. In the past, derivative also meant a compound that can be imagined to arise from another compound, if one atom or group of atoms is replaced with another atom or group of atoms, [1] but modern chemical language now uses the term structural analog for this meaning, thus eliminating ambiguity.
Chemometrics is the science of extracting information from chemical systems by data-driven means. Chemometrics is inherently interdisciplinary, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering.
Once the presence of certain substances in a sample is known, the study of their absolute or relative abundance could help in determining specific properties. Knowing the composition of a sample is very important, and several ways have been developed to make it possible, like gravimetric [3] and volumetric analysis. Gravimetric analysis yields ...
An assay (analysis) is never an isolated process, as it must be accompanied with pre- and post-analytic procedures. Both the communication order (the request to perform an assay plus related information) and the handling of the specimen itself (the collecting, documenting, transporting, and processing done before beginning the assay) are pre-analytic steps.
Chemoproteomics assays can be stratified into three basic types. Solution-based approaches involve the use of drug analogs that chemically modify target proteins in solution, tagging them for identification. Immobilization-based approaches seek to isolate potential targets or ligands by anchoring their binding partners to an immobile support.
Chemical accuracy is the accuracy required to make realistic chemical predictions and is generally considered to be 1 kcal/mol or 4 kJ/mol. To reach that accuracy in an economic way, it is necessary to use a series of post-Hartree–Fock methods and combine the results. These methods are called quantum chemistry composite methods. [56]