TY  - COMP
AB  - This database contains experimentally determined Linear Solvation Energy Relationship (LSER) descriptors reported in the literature. The database also stores the McGowan’s molar volume V calculated for each compound from its molecular structure. These solute descriptors can be used, in combination with LSER equations or other types of polyparameter linear free energy relationships (pp-LFERs), to calculate partition coefficients for various systems. Within the database we also provide the option to predict LSER descriptors for all neutral chemicals that are identified by a SMILES string.
AU  - Ebert, Andrea
AU  - Bronner, Guido
AU  - Brown, Trevor N.
AU  - Endo, Satoshi
AU  - Goss, Kai-Uwe
AU  - Ulrich, Nadin
AU  - Watanabe, Norihiro
AU  - Lindner, Tobias
AU  - Walter, Norman
AU  - Willig, Michael
AU  - Ziegler, Rolf
AU  - Bohring, Hannes
AU  - Bumberger, Jan
AU  - Gey, Ronny
AU  - Haase, Kristina
AU  - Schnicke, Thomas
AU  - Schlecht, Patrick
AU  - Zaslawski, Vadim
AU  - Gebhart, Dominik
AU  - Goldberg, Arthur
AU  - Muralidhar Jois, Ashwin
DA  - 2026/08/26/
DO  - 10.5281/zenodo.22109107
KW  - Linear Solvation Energy Relationship
PY  - 2026
TI  - lserd
UR  - https://web.app.ufz.de/compbc/lserd/public/start/
Y2  - 2026/08/26/
ER