New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling-Reference-Cited by-同舟云学术

New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling

Published:2015-02-19 Issue:3 Volume:55 Page:510-528
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Yang Chihae¹²³,Tarkhov Aleksey¹,Marusczyk Jörg¹,Bienfait Bruno¹,Gasteiger Johann¹,Kleinoeder Thomas¹,Magdziarz Tomasz¹,Sacher Oliver¹,Schwab Christof H.¹,Schwoebel Johannes¹,Terfloth Lothar¹,Arvidson Kirk³,Richard Ann⁴,Worth Andrew⁵,Rathman James²⁶

Affiliation:

1. Molecular Networks GmbH, 91052 Erlangen, Germany

2. Altamira LLC, Columbus, Ohio 43235, United States

3. US Food and Drug Administration Center for Food Safety and Applied Nutrition, Office of Food Additive Safety (FDA CFSAN OFAS), College Park, Maryland 20740, United States

4. National Center for Computational Toxicology, US Environmental Protection Agency (EPA), Research Triangle Park, North Carolina 27711, United States

5. EC Joint Research Centre (JRC), I-21027 Ispra, Italy

6. Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, United States

Funder

U.S. Food and Drug Administration

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci500667v

Reference74 articles.

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2. Interactive design of generic chemical patterns

3. SYBYL Line Notation (SLN): A Single Notation To Represent Chemical Structures, Queries, Reactions, and Virtual Libraries

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