abstract
- Cheminformatics is a tool that aims at facilitating the decision-making process across various preclinical stages of drug discovery. Access to biological and chemical data, but not the data themselves, is an integral part of cheminformatics. Emerging tools that allow storage of, and access to, chemical, structural-chemical and biological information are only now beginning to reach maturity. Recent advances in cheminformatics include virtual library analysis without enumeration and novel methods to investigate global chemical similarity and diversity voids. The most important task for cheminformatics is to constantly reevaluate itself and its utility in the area of drug discovery, in order to provide probabilistic, rather than categorical predictions.