Tautomer Standardization in Chemical Databases: Deriving Business Rules from Quantum Chemistry-Reference-Cited by-同舟云学术

Tautomer Standardization in Chemical Databases: Deriving Business Rules from Quantum Chemistry

Published:2020-07-09 Issue:8 Volume:60 Page:3781-3791
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Baker Christopher M.¹,Kidley Nathan J.¹,Papachristos Konstantinos¹,Hotson Matthew¹,Carson Rob¹,Gravestock David¹,Pouliot Martin²,Harrison Jim³,Dowling Alan¹

Affiliation:

1. Syngenta, Jealott’s Hill International Research Centre, Bracknell, Berkshire RG42 6EY, U.K.

2. Syngenta Crop Protection, Schaffhauserstrasse, Stein CH-4332, Switzerland

3. Datacraft Technologies, 110 Parkwood Place, Anstead, QLD 4070, Australia

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.0c00232

Reference84 articles.

1. Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples

2. Consistency of systematic chemical identifiers within and between small-molecule databases

3. Handling of Tautomerism and Stereochemistry in Compound Registration

4. Building an R&D chemical registration system

Cited by 6 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. QupKake: Integrating Machine Learning and Quantum Chemistry for Micro-pK_a Predictions;Journal of Chemical Theory and Computation;2024-06-04

2. Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling;Journal of Cheminformatics;2024-02-20

3. Chemical complexity challenge: Is multi‐instance machine learning a solution?;WIREs Computational Molecular Science;2023-11-27

4. Extracting medicinal chemistry intuition via preference machine learning;Nature Communications;2023-10-31

5. BioChemUDM: a unified data model for compounds and assays;Pure and Applied Chemistry;2022-06-01