Database for small molecule property predictions

logP/logS database Click to download

Toxicity database Click to download

Solvation database Click to download


[1] Kedi Wu, Zhixiong Zhao, Renxiao Wang and Guo-Wei Wei, TopP–S: Persistent Homology-Based Multi-Task Deep Neural Networks for Simultaneous Predictions of Partition Coefficient and Aqueous Solubility, Journal of Computational Chemistry, DOI: 10.1002/jcc.25213 (2018)

[2] Kedi Wu and Guo-Wei Wei, Quantitative toxicity prediction using topology based multi-task deep neural networks, Journal of Chemical Information and Modeling, 58, 520-531 (2018)

[3] Bao Wang, Chengzhang Wang, Kedi Wu and Guo-Wei Wei, Breaking the polar-nonpolar division in solvation free energy prediction, Journal of Computational Chemistry, 39, 217–232 (2018)


Please email Kedi Wu if you have questions.