MolTaut: A Tool for the Rapid Generation of Favorable Tautomer in Aqueous Solution-Reference-Cited by-同舟云学术

MolTaut: A Tool for the Rapid Generation of Favorable Tautomer in Aqueous Solution

Published:2023-03-20 Issue:7 Volume:63 Page:1833-1840
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Pan Xiaolin¹²^ORCID,Zhao Fanyu²³,Zhang Yueqing¹²,Wang Xingyu²,Xiao Xudong¹,Zhang John Z. H.¹⁴⁵²³^ORCID,Ji Changge¹²^ORCID

Affiliation:

1. Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China

2. NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China

3. Department of Chemistry, New York University, New York 10003, United States

4. CAS Key Laboratory of Quantitative Engineering Biology, Shenzhen Institute of Synthetic Biology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong 518055, China

5. Faculty of Synthetic Biology, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China

Funder

National Natural Science Foundation of China

Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development Program

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.2c01393

Reference51 articles.

1. So you think you understand tautomerism?

2. Experimental and pK prediction aspects of tautomerism of drug-like molecules

3. Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases

4. Tautomer Preference in PDB Complexes and its Impact on Structure-Based Drug Discovery

5. The Impact of Tautomer Forms on Pharmacophore-Based Virtual Screening

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