Basic overview of chemoinformatics.
There is no particular point in time that determines when chemoinformatics was founded or established. It slowly evolved from several, often quite humble beginnings. Scientists in various fields of chemistry struggled with the development of computer methods which allowed them to manage the enormous amount of chemical information and to find relationships between the structure and properties of a compound. During the 1960s some early developments appeared that led to a flurry of activities in the 1970s. This review provides a general overview of basic methods in the specific fields of chemoinformatics, from encoding chemical compounds, storing and searching data in databases, to generating and analyzing these data. In addition, the chief interconnecting points of chemoinformatics applications are highlighted including the contributions of Johann Gasteiger to this field.
Engel
Thomas
T
Chemical Computing Group AG, Kaiser-Wilhelm-Ring 11, 50672 Cologne, Germany. thengel@chemcomp.com
D000465:Algorithms; D002626:Chemistry, Pharmaceutical / Q000295:instrumentation* / Q000379:methods*; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D016208:Databases, Factual; D015195:Drug Design; D048088:Informatics / Q000379:methods*; D008956:Models, Chemical; D004364:Pharmaceutical Preparations; D021281:Quantitative Structure-Activity Relationship; D013678:Technology, Pharmaceutical / Q000379:methods*
D004364:Pharmaceutical Preparations