SpaceProp

Overview

SpaceProp was designed as a telescope for chemical fragment spaces. It calculates exact chemical property distributions for ultra-large chemical spaces (heavy atom count, molecular weight, clogP, number of hydrogen bond donors and acceptors, topological polar surface area, number of rotatable bonds, number of molecules containing user-defined molecular patterns as defined by SMARTS patterns). Users will also get example molecules for every value or pattern.

Software Availability

SpaceProp is freely available for non-commercial and academic users for Linux as part of our NAOMI ChemBio Suite. To download SpaceProp, register at https://software.zbh.uni-hamburg.de. Non-academic users can get an evaluation license free of charge. Only minimal setup steps are required to run SpaceProp. All feedback (software.zbh(at)uni-hamburg.de) is highly appreciated.

References

Lübbers, J.; Lessel, U.; Rarey, M. Enhanced Calculation of Property Distributions in Chemical Fragment Spaces. J Chem Inf Model 2024, 64 (6), 2008-2020. DOI: https://doi.org/10.1021/acs.jcim.4c00147
Bellmann, L.; Klein, R.; Rarey, M. Calculating and Optimizing Physicochemical Property Distributions of Large Combinatorial Fragment Spaces. J Chem Inf Model 2022, 62 (11), 2800-2810. DOI: https://doi.org/10.1021/acs.jcim.2c00334