Computational methods for prediction of in vitro effects of new chemical structures

Journal of Cheminformatics

Volumn 8, Issue 1, 2016, Pages 1-11

  Banerjee, Priyanka ^a,b   Siramshetty, Vishal B ^a,c   Drwal, Malgorzata N ^a,d   Preissner, Robert ^a,c  

^a CHARITÉ UNIVERSITÄTSMEDIZIN BERLIN   (Germany)

^b HUMBOLDT UNIVERSITY   (Germany)

^c FREIE UNIVERSITÄT BERLIN   (Germany)

^d UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

Machine learning; Molecular fingerprints; Similarity searching; Tox21 challenge; Toxicity prediction

Indexed keywords

EID: 84990817477     PISSN: None     EISSN: 17582946     Source Type: Journal    
DOI: 10.1186/s13321-016-0162-2     Document Type: Article

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