Parallelized Tools for the Preparation and Curation of Large Libraries for Virtual Screening.

We introduce a software package, ParaLig, that provides solutions for several workflows occurring repeatedly in computational drug discovery: parameterization of small molecules with partial charges and free energies of solvation, generation of conformers, virtual chemical reactions, creating combinatorial libraries, and molecule editing tasks. Throughout, we emphasize the maintenance/creation of 3D coordinates and better interoperability. The latter is achieved by stable embedding of meta-information into output files and by improving the mutual compatibility of molecular representations (e.