Noesis Chemoinformatics

Noesis Chemoinformatics is a research informatics company developing software tools to support the identification and optimization of pharmaceutical leads satisfying the multiple, often competing objectives drugs have to meet. Our primary focus is to assisthuman experts when deciding which compounds to select, synthesize and test during a drug discovery project.


Noesis’ methodology combines knowledge extraction and interpretation from ongoing pharmaceutical project data with archived target-related information and knowledge management to enable informed decisions to be made. The company’s technology employs computational intelligence algorithms from the fields of Knowledge Extraction and Data Mining, Multi-Objective Optimization and Fuzzy Reasoning as well as techniques related to Graph Theory such as Substructure Mining and Scaffold-based Reasoning. This approach coupled with our profound understanding of chemoinformatics issues and challenges enables the development of new methods and the implementation of efficient tools for lead discovery.

What Is Chemoinformatics

Chemoinformatics, also known as cheminformatics or molecular informatics, is the discipline where chemistry meets computer science. The name first appeared in the mid-late 1990′s when substantial interest was attracted to the intensifying problem of biochemical data analysis caused by the introduction of two new key technologies, combinatorial chemistry and high throughput screening. High-throughput screening increased the capacity of screening to 100′s of thousands of compounds per experiment while combinatorial chemistry provided a seemingly limitless quantity of compounds to be screened. Combined the two technologies have been largely responcible for a “data overload” problem that stressed the need for new, computationally driven data analysis systems exploiting advances in the computer science field.


In the years that passed the term chemoinformatics has been used to describe applications ranging from the original biological and chemical data analysis methods to molecular library design and from mapping the chemical space to de novo drug design, pharmacophore extraction and virtual screening. Much of the current use of chemoinformatics is in the drug discovery industry, but techiques from the field are now being regularly applied to problems across the full range of chemistry in industries involved with agrochemicals, cosmetics or even household chemicals.


Chemoinformatics has been attracting substantial interest from experts with various backgrounds sharing the common objective of assisting chemists and biologists store, organize and analyze chemical and biological data, extract new knowledge from that data and support decision-making for the development of novel compounds exhibiting favorable biological and/or chemical behavior. Within drug discovery chemoinformatics is one of the key technologies used to improve understanding of the complex processes affecting small molecule biological effects, to increase the efficiency of the drug discovery process.