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% Encoding: UTF-8
@Article{Gasteiger2016,
author = {Gasteiger, Johann},
title = {Chemoinformatics: Achievements and Challenges, a Personal View},
journal = {Molecules},
year = {2016},
volume = {21},
number = {2},
issn = {1420-3049},
doi = {10.3390/molecules21020151},
url = {http://www.mdpi.com/1420-3049/21/2/151},
abstract = {Chemoinformatics provides computer methods for learning from chemical data and for modeling tasks a chemist is facing. The field has evolved in the past 50 years and has substantially shaped how chemical research is performed by providing access to chemical information on a scale unattainable by traditional methods. Many physical, chemical and biological data have been predicted from structural data. For the early phases of drug design, methods have been developed that are used in all major pharmaceutical companies. However, all domains of chemistry can benefit from chemoinformatics methods; many areas that are not yet well developed, but could substantially gain from the use of chemoinformatics methods. The quality of data is of crucial importance for successful results. Computer-assisted structure elucidation and computer-assisted synthesis design have been attempted in the early years of chemoinformatics. Because of the importance of these fields to the chemist, new approaches should be made with better hardware and software techniques. Society’s concern about the impact of chemicals on human health and the environment could be met by the development of methods for toxicity prediction and risk assessment. In conjunction with bioinformatics, our understanding of the events in living organisms could be deepened and, thus, novel strategies for curing diseases developed. With so many challenging tasks awaiting solutions, the future is bright for chemoinformatics.},
article-number = {151},
pubmedid = {26828468},
}
@Article{Bajorath2015,
author = {Bajorath, Jürgen},
title = {Entering new publication territory in chemoinformatics and chemical information science},
journal = {F1000Research},
year = {2015},
volume = {4},
month = feb,
pages = {35--35},
issn = {2046-1402},
url = {https://www.ncbi.nlm.nih.gov/pubmed/26097687},
abstract = {The F1000Research publishing platform offers the opportunity to launch themed article collections as a part of its dynamic publication environment. The idea of article collections is further expanded through the generation of publication channels that focus on specific scientific areas or disciplines. This editorial introduces the Chemical Information Science channel of F1000Research designed to collate high-quality publications and foster a culture of open peer review. Articles will be selected by guest editor(s) and a group of experts, the channel Editorial Board, and subjected to open peer review.},
comment = {26097687[pmid] PMC4457104[pmcid]},
database = {PubMed},
publisher = {F1000Research},
}
@Article{Willett2000,
author = {Willett, Peter},
title = {Chemoinformatics - similarity and diversity in chemical libraries},
journal = {Current Opinion in Biotechnology},
year = {2000},
volume = {11},
number = {1},
month = feb,
pages = {85--88},
issn = {0958-1669},
url = {http://www.sciencedirect.com/science/article/pii/S0958166999000592},
abstract = {Molecular similarity and molecular diversity techniques lie at the heart of attempts to design structurally diverse combinatorial libraries for the identification of novel bioactive compounds. Recent advances include the development of new types of selection algorithm, the validation of such algorithms, the use of filtering systems to screen out undesirable molecules prior to the design of a library, and the integration of similarity and diversity analysis with other methods for computer-aided molecular design.},
keywords = {Chemical library, Screening},
}
@WWW{jors,
title = {Journal of Open Research Software},
url = {https://openresearchsoftware.metajnl.com/},
}
@WWW{joss,
title = {Journal of Open Source Software},
url = {https://joss.theoj.org/},
}
@WWW{joc,
title = {Journal of Cheminformatics},
url = {https://jcheminf.biomedcentral.com/},
}
@WWW{figshare,
title = {Figshare},
url = {https://figshare.com/},
}
@WWW{github,
title = {GitHub},
url = {https://github.com/},
}
@WWW{bitbucket,
title = {Bitbucket},
url = {https://bitbucket.org/},
}
@WWW{sourceforge,
title = {Sourceforge},
url = {https://sourceforge.net/},
}
@Article{Kochmann2014,
author = {Kochmann, Sven},
title = {Beryllium10: a free and simple tool for creating and managing group safety data sheets},
journal = {Journal of Cheminformatics},
year = {2014},
volume = {6},
number = {1},
month = mar,
pages = {6},
issn = {1758-2946},
url = {https://doi.org/10.1186/1758-2946-6-6},
abstract = {Countless chemicals and mixtures are used in laboratories today, which all possess their own properties and dangers. Therefore, it is important to brief oneself about possible risks and hazards before doing any experiments. However, this task is laborious and time consuming.},
refid = {Kochmann2014},
}
@WWW{linuxmint,
title = {Linux Mint Version History},
url = {https://en.wikipedia.org/wiki/Linux_Mint_version_history},
}
@Book{Sinclair2012,
author = {Sinclair, A.},
title = {Algorithms for Random Generation and Counting: A Markov Chain Approach},
year = {2012},
series = {Progress in Theoretical Computer Science},
publisher = {Birkh{\"a}user Boston},
isbn = {9781461203230},
url = {https://books.google.ca/books?id=RG7jBwAAQBAJ},
__markedentry = {[Sven_2:]},
}
@Article{Azman2012,
author = {Azman, Adam M.},
title = {A Chemistry Spell-Check Dictionary for Word Processors},
journal = {J. Chem. Educ.},
year = {2012},
volume = {89},
number = {3},
month = feb,
pages = {412--413},
issn = {0021-9584},
doi = {10.1021/ed2002994},
url = {https://doi.org/10.1021/ed2002994},
__markedentry = {[Sven_2:6]},
comment = {doi: 10.1021/ed2002994},
publisher = {American Chemical Society},
}
@WWW{foldoc,
title = {FOLDOC - Free On-Line Dictionary of Computing},
url = {http://foldoc.org/source.html},
}
@WWW{chemnamegen,
title = {chem-name-gen - Markov name generator with chemistry dictionary (GitHub)},
url = {https://github.com/Schallaven/chem-name-gen},
}
@Article{chemnamegen-doi,
author = {Sven Kochmann},
title = {Schallaven/chem-name-gen: chem-name-gen v1.0},
year = {2019},
month = {Feb},
doi = {10.5281/zenodo.2578429},
abstractnote = {<p>This is the initial release of chem-name-gen - a Markov name generator with chemistry dictionary.</p>},
publisher = {Zenodo},
}
@Comment{jabref-meta: databaseType:biblatex;}