Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets-Reference-Cited by-同舟云学术

Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets

Published:2020-12-07 Issue:12 Volume:60 Page:6251-6257
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Nuñez Jamie R.¹²,Mcgrady Monee¹,Yesiltepe Yasemin¹²,Renslow Ryan S.¹²^ORCID,Metz Thomas O.¹^ORCID

Affiliation:

1. Earth and Biological Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States

2. The Gene and Linda Voiland School of Chemical Engineering and Bioengineering, Washington State University, Pullman, Washington 99164, United States

Funder

National Institute of Environmental Health Sciences

Laboratory Directed Research and Development

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/acs.jcim.0c00899

Reference46 articles.

1. Chemical space and biology

2. ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

3. Mordred: a molecular descriptor calculator

4. An automated framework for NMR chemical shift calculations of small organic molecules

5. The art and practice of structure-based drug design: A molecular modeling perspective

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3. Correction to “Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets”;Journal of Chemical Information and Modeling;2021-04-19