Some solved and unsolved problems of chemoinformatics.
The field of chemoinformatics has developed from different roots, starting in the 1960s. These branches have now merged into a scientific discipline of its own, exchanging ideas and methods across different areas of chemistry. In the last 40 years chemoinformatics has achieved a lot. Without access to the databases in chemistry developed with chemoinformatics methods, modern chemical research would not be able to work at its present high level of competence. However, there are quite a few challenges, such as drug design and understanding the effect of chemicals on human health and on the environment, as well as furthering our knowledge of chemistry and of biological systems, that can benefit from a more intensive use of chemoinformatics methods. Approaches to meet these challenges will be briefly outlined. All this emphasizes that chemoinformatics has matured into a scientific discipline of its own that reaches out to many other chemical fields and will increase in attractiveness to students and researchers.
a Computer-Chemie-Centrum, University of Erlangen-Nuremberg , Erlangen , Germany.
J
J
Gasteiger
D002621:Chemistry / Q000379:methods*; D016208:Databases, Factual; D015195:Drug Design; D049673:History, 20th Century; D049674:History, 21st Century; D007254:Information Science / Q000379:methods*; D021281:Quantitative Structure-Activity Relationship
chemical structure descriptors; drug design; organic synthesis design; prediction of properties; risk assessment of chemicals; toxicity and metabolism prediction