Publication: Parallelized Tools for the Preparation and Curation of Large Libraries for Virtual Screening
Parallelized Tools for the Preparation and Curation of Large Libraries for Virtual Screening
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Vitalis, A., Parker, D., Radler, F., Vargas-Rosales, P. A., Zhang, Y., Marchand, J.-R., & Caflisch, A. (2025). Parallelized Tools for the Preparation and Curation of Large Libraries for Virtual Screening. Journal of Computational Chemistry, 46(7), e70074. https://doi.org/10.1002/jcc.70074
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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 improvin
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Vitalis, A., Parker, D., Radler, F., Vargas-Rosales, P. A., Zhang, Y., Marchand, J.-R., & Caflisch, A. (2025). Parallelized Tools for the Preparation and Curation of Large Libraries for Virtual Screening. Journal of Computational Chemistry, 46(7), e70074. https://doi.org/10.1002/jcc.70074
