webMolCS specifications

Information


Unique identifier OMICS_31489
Name webMolCS
Interface Web user interface
Restrictions to use None
Input data A list of molecules.
Programming languages Java
Computer skills Basic
Stability Stable
Maintained Yes

Maintainer


  • person_outline Jean-Louis Reymond

Publication for webMolCS

webMolCS citation

call_split

Design, crystal structure and atomic force microscopy study of thioether ligated d,l cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa † †Electronic supplementary information (ESI) available: Compounds analytical data, crystallographic table and data, details of AFM, and list of structures as SMILES. See DOI: 10.1039/c7sc01599b Click here for additional data file.

2017
PMCID: 5676089
PMID: 29163899
DOI: 10.1039/c7sc01599b
call_split See protocol

[…] analyzed were redrawn from the original literature using ChemDraw, and exported as SMILES. The combined SMILES file annotated with compound code and antimicrobial activity data was then imported into WebMolCS to visualize the spread of structural features in various 3D-chemical spaces. The key parameters identified by this analysis (net charge vs. size and aromatic carbon versus non-aromatic carbo […]

webMolCS institution(s)
Department of Chemistry and Biochemistry, National Center of Competence in Research NCCR TransCure, University of Berne, Berne, Switzerland
webMolCS funding source(s)
Supported by the University of Berne, the Swiss National Science Foundation, and the NCCR TransCure.

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