ChemInfoLogic
Benefits
ChemInfoLogic can be used for compound acquisition, chemical library design and virtual screening. Due to its extremely fast performance it can be efficiently applied to very large chemical libraries, for example the 24 million chemicals in the ChemNavigator(TM) database or virtual databases of hundreds of millions of compounds. With the help of ChemInfoLogic chemists can identify fast and efficiently which compounds to buy from vendor libraries. ChemInfoLogic can quickly and conveniently compare libraries of millions of compounds. It's Tanimoto histogram helps chemists to identify efficiently those compounds which diversify or those that focus a given library. ChemInfoLogic can also be used for virtual screening by creating a Tanimoto histogram for every compound in the screening set summed over the set of biologically active compounds.
Functionalities
Multiple similarity search: Chemists can search in large databases for similar compounds to the products of a combinatorial reaction or other multi-compound set as a query set. 128 query compounds can be searched in the database of all 24 million chemicals available from compound suppliers in just half a minute. The software returns the eight most similar compounds to each query compounds.
Library-to-Library comparison: Chemists can compare two chemical libraries based on chemical similarity. In addition to finding the eight most similar compounds to each molecule in the query library, ChemInfoLogic returns detailed statistical information including a histogram of Tanimoto similarity distribution for each compound in the query library summed over the other chemical database.
Virtual screening: Given a set of active and optionally a set of inactive compounds ChemInfoLogic helps to screen large databases on the basis of Tanimoto histogram.
