ORganic VIrtual Library (ORVIL) – A combinatorial library construction based on organic constituents and without scaffold hopping

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ABSTRACT                                                                                                                                

Rapid construction of virtual combinatorial library is a prerequisite for in silico library enumeration and design. ORganic VIrtual Library (ORVIL) is a perl program to generate a combinatorial library using most frequently observed 200 organic substituents. It is designed to explore the organic chemical space in the given query structure without affecting the entire backbone of the molecule enabling minimum molecular complexities. Its particular features are its simplicity to use, portable SMILES format and high speed of library construction. Benchmarking of Tamoxifen (drug for breast cancer) was performed which revealed a compound having similar architecture of known drug analogue, Toremifene.

Keywords: virtual combinatorial library, organic substituents, molecular complexities, SMILES format