Abstract

An updated version of the SMILIB software tool for rapid combinatorial library enumeration was developed. SmiLib v2.0 offers the possibility to construct very large combinatorial libraries using the flexible and portable SMILES format. Libraries were created at rates of approximately 8700000 molecules per minute. Combinatorial building blocks are attached to scaffolds by means of linkers rather than to concatenate them directly. This allows for creation of customized libraries using linkers of different sizes and chemical nature. New features are: platform independence, correct handling of stereo chemistry, flexible reaction schemes, improved usability, a unique identifier for each molecule, the option to create libraries in SD format, a conformity check for SmiLib v2.0 SMILES notation restrictions, and decreased library enumeration times. SmiLib v2.0 is available as interactive graphical user interface application and command line tool.