Chemoinformatics definitions

In this sense, we are rather attached to the broad definition of "Chemoinformatics" ... 

Having settled on a definition of chemoinformatics, it is time for us to reflect on the distinction between chemoinformatics and bioinformatics. The objects of interest of bioinformatics are mainly genes and proteins. But genes, DNA and RNA, and proteins are chemical compounds They are objects of high interest in chemistry, Chemists have made substantial contributions to the elucidation of the structure and function of nucleic adds and proteins. The message is dear there is no clearcut distinction between bioinfonnatics and chemoinformatics I... 

Molecular descriptors and chemical spaces. The majority of chemoinformatics methods depend on the generation of chemical reference spaces into which molecular data sets are projected and where analysis or design is carried out. The definition of chemical spaces critically depends on the use of computational descriptors of molecular structure, physical or chemical properties, or pharmacophores. Essentially, any comparison of molecular characteristics that goes beyond simple structural comparison requires the calculation of property values and the application... 

Here we discuss the use of chemoinformatics as a powerful virtual screening methodology that presents both an alternative as well as complement to traditional structure-based docking and scoring approaches. The first published definition of chem[o]informatics defined it as ... 

This definition introduced by an industrial pharmaceutical scientist was obviously biased towards pharmaceutical applications. However, many years of research in multiple areas of chemistry, computational chemistry, chemo-metrics, molecular modeling, computer science and statistics, both before and after that publication, provide clear evidence that modern chemoinformatics appeals to almost any area of chemical research, including organic, physical, analytical chemistry and, more recently, systems biology. In this sense, following an early definition by G. Paris we describe chemoinformatics broadly... 

Chemoinformatics is a relatively new research field which has received several definitions. Among the more often cited are ... 

The book. Molecular Descriptors for Chemoinformatics, collects the definitions, formulas, and short comments of most of the molecular descriptors known in chemical literature. The molecular descriptor definitions, about 3300, are organized in alphabetical order. 

C Definition of the term data mining and its impact on chemoinformatics... 

Although many people are working in the field of Cheminformatics (Cl) and a lot of exciting scientific papers are published year by year, there is no clear, commonly accepted definition. It starts with the discussion whether this discipline is called cheminformatics or chemoinformatics —to avoid any conflicts we will use the term Cl from now—and ends with every pharmaceutical company interpreting Cl differently depending on where it fits best in their drug discovery process. 

This introductory chapter contains basic definitions and facts about molecular graphs, or, in other words, about molecules in silica, i.e. models of molecules developed for computer chemistry and chemoinformatics. The aim is a description of the molecular model implemented in the various versions of the software packages MOLGEN, MOLGEN-QSPR and MOLGEN-MS for... 

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