| ThisC@ROL
database includes about 1 million compounds
from diverse commercial providers.
These structures are stored with physicochemical properties
like molecular weight, predicted logP, solubility and
Lipinsky rule of 5. Structure, substructure and similarity
searches can be performed along with any regular data and
string search.
A unique method for the retrieval of precursor
material
C@ROL structure search engine includes an innovative
method for the identification of precursor material.
This precursor search analyzes the chemical reactivity
of the query compound to identify potential starting
materials in a database of commercially available
compounds. This procedure ensures that the proposed
starting material can be transformed into the query
structure by simple chemical reactions.
The precursor search is based on the retro-synthetic
approach developed for the package WODCA.
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