CogMol

doi:doi:10.57702/qc6dqau2

CogMol

The dataset used in this study consists of 1.6M chemical molecules from the MOSES benchmarking dataset, 211k ligand molecules from the BindingDB database, and 12 in vitro toxicity data.

BibTex:

@dataset{Vijil_Chenthamarakshan_and_Samuel_C_Hoffman_and_C_David_Owen_and_Petra_Lukacik_and_Claire_Strain-Damerell_and_Daren_Fearon_and_Tika_R_Malla_and_Anthony_Tumber_and_Christopher_J_Schofield_and_Helen_ME_Duyvesteyn_and_Wanwisa_Dejnirattisai_and_Loic_Carrique_and_Thomas_S_Walter_and_Gavin_R_Screaton_and_Tetiana_Matviiuk_and_Aleksandra_Mojsilovic_and_Jason_Crain_and_Martin_A_Walsh_and_David_I_Stuart_and_Payel_Das_2024,
    abstract = {The dataset used in this study consists of 1.6M chemical molecules from the MOSES benchmarking dataset, 211k ligand molecules from the BindingDB database, and 12 in vitro toxicity data.},
    author = {Vijil Chenthamarakshan and Samuel C. Hoffman and C. David Owen and Petra Lukacik and Claire Strain-Damerell and Daren Fearon and Tika R. Malla and Anthony Tumber and Christopher J. Schofield and Helen M.E. Duyvesteyn and Wanwisa Dejnirattisai and Loic Carrique and Thomas S. Walter and Gavin R. Screaton and Tetiana Matviiuk and Aleksandra Mojsilovic and Jason Crain and Martin A. Walsh and David I. Stuart and Payel Das},
    doi = {10.57702/qc6dqau2},
    institution = {No Organization},
    keyword = {'deep generative models', 'drug discovery', 'molecular design'},
    month = {dec},
    publisher = {TIB},
    title = {CogMol},
    url = {https://service.tib.eu/ldmservice/dataset/cogmol},
    year = {2024}
}