Enterprise Solutions
CombiChem Enterprise
Benefits of Combinatorial Chemistry
Combinatorial chemistry, in particular the technique of parallel synthesis, has become an essential element of the drug discovery process. This is true both at the point of finding new leads as well as optimizing a promising lead. By using parallel synthesis techniques, chemists are able to multiply their productivity by a factor of between 5 and 100. This increase in productivity creates data management challenges. CombiChem Enterprise has been developed to provide the software tools required by the combinatorial chemist to manage and document parallel synthesis experiments. The software models real-world workflow as much as possible.
- Reagent lists can be drawn from varied sources
- Reaction based library generation allows for evaluation by product or reagent
- Data management is simplified and library specifications are available to others on the network
Starting Out
To start, the user simply draws a generic reaction step in a ChemDraw ActiveX control directly embedded in the notebook environment. Multiple reactants and products are supported. Points of variability on the molecules are indicated by the traditional "R" designation. Furthermore, query features can be used to precisely define the intended molecules. After drawing the reaction, the software analyzes the generic reaction, determines the role of each molecule, and creates pages for managing the lists of real reagents to be used in the actual parallel synthesis experiment.
Finding Reagents
Flexibility is the key when dealing with databases of chemical compounds. CombiChem Enterprise can use reagent lists from a variety of different sources: SD files, ChemFinder databases, ChemFinder hit lists, ChemOffice WebServer hit lists, ChemACX Database, or directly from the user via ChemDraw. Regardless of the source, CombiChem Enterprise produces a list of reagents which match a particular generic reactant. The chemist then chooses which of the compounds to use for generating products.
Getting Results
Once the chemist has given CombiChem Enterprise a set of reagents for each of the generic reactants in the reaction scheme, the software generates the set of products which would result from running the experiment. CombiChem Enterprise evaluates the products using several in silico methods, and the chemist can then choose which compounds to keep and which ones to reject. After the products have been generated, the software provides product information for each of the reagents. The chemist can use that information, for example, to trim away reagents having few or no products which pass the Lipinski Rule of Five test. Finally, the products are laid out on plates based on user-definable plate layouts.
Integration with E-Notebook
Keeping track of compound library data can be a challenge: which reagents led to this product, which product goes with that spectrum, what was in the mixture used in this thin layer chromatography? CombiChem Enterprise provides ways to organize the data and navigation is simple. When used with E-Notebook Enterprise, the data for a library of shared compounds, and the entire experiment, is automatically documented and made available to the entire organization.
