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PubChem Sketcher specifications


Unique identifier OMICS_04957
Name PubChem Sketcher
Interface Web user interface
Restrictions to use None
Computer skills Basic
Stability Stable
Maintained Yes



  • person_outline Wolf Ihlenfeldt

Additional information

Publication for PubChem Sketcher

PubChem Sketcher citations


A census of P. longum’s phytochemicals and their network pharmacological evaluation for identifying novel drug like molecules against various diseases, with a special focus on neurological disorders

PLoS One
PMCID: 5761900
PMID: 29320554
DOI: 10.1371/journal.pone.0191006

[…] um. Chemical information of these phytochemicals was compiled from PubChem database [] and ChEMBL [] databases. Structural data of phytochemicals not available in PubChem and ChEMBL was derived using PubChem Sketcher v2.4 []. Compiled dataset was filtered to remove duplicate entries. Human proteins targeted by the phytochemicals were predicted from STITCH 5.0 (Search Tool for Interactions of Chemi […]


Structural basis of small molecule ATPase inhibition of a human mitotic kinesin motor protein

Sci Rep
PMCID: 5680195
PMID: 29123223
DOI: 10.1038/s41598-017-14754-6
call_split See protocol

[…] Structures were displayed and superposed in Chimera. Dimensions of space-filled bound inhibitors were measured in Chimera. Inhibitor structures in Fig. and Supplementary Fig. were displayed using PubChem Sketcher v2.4. Docking of the KIFC1 inhibitor, AZ82, into the KIFC1 α4/α6 cleft was performed using PyRx. Prior to docking, AZ82 (PubChem CID 91885438) was energy minimized using the Universal […]


A QSAR model of Olanzapine derivatives as potential inhibitors for 5 HT2A Receptor

PMCID: 5680715
PMID: 29162966
DOI: 10.6026/97320630013339

[…] Eleven Olanzapine derivatives with known pKi were obtained from literature []. Derivatives build using PubChem Sketcher V2.4 [] and save in smiles format. The 3D structures of known 11 inhibitors were building using CORINA V3.6. Molecular Networks GmbH Computerchemie maintains CORINA for general usage. […]


SBSPKSv2: structure based sequence analysis of polyketide synthases and non ribosomal peptide synthetases

Nucleic Acids Res
PMCID: 5570206
PMID: 28460065
DOI: 10.1093/nar/gkx344
call_split See protocol

[…] ule in SMILES format. Chemical structures in SMILES format can be obtained from PUBCHEM for a large number of metabolites (). If not available in PUBCHEM or other websites, user can generate it using PubChem Sketcher (). ‘Reaction Search’ module allows users to restrict their search by defining the number of matches, Tanimoto score or sub-structural patterns in SMARTS format. The algorithm then co […]

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PubChem Sketcher institution(s)
Xemistry GmbH, Königstein, Germany; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, USA
PubChem Sketcher funding source(s)
Supported in part by the Intramural Research Program of the NIH, National Library of Medicine.

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