Chemical Reactivity Prediction: Current Methods and Different Application Areas-Reference-Cited by-同舟云学术

Chemical Reactivity Prediction: Current Methods and Different Application Areas

Published:2022-01-22 Issue: Volume: Page:2100277
ISSN:1868-1743
Container-title:Molecular Informatics
language:en
Short-container-title:Molecular Informatics

Author:

Ertl Peter¹,Gerebtzoff Grégori²,Lewis Richard¹,Muenkler Hagen¹^ORCID,Schneider Nadine¹^ORCID,Sirockin Finton¹,Stiefl Nikolaus¹,Tosco Paolo¹

Affiliation:

1. Novartis Institutes for BioMedical Research NIBR Global Discovery Chemistry Computer-Aided Drug Discovery Novartis Pharma AG Novartis Campus 4056 Basel Switzerland

2. Novartis Institutes for BioMedical Research NIBR Translational Medicine Modeling and Simulations Novartis Pharma AG Novartis Campus 4056 Basel Switzerland

Publisher

Wiley

Subject

Organic Chemistry,Computer Science Applications,Drug Discovery,Molecular Medicine,Structural Biology

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/minf.202100277

Reference84 articles.

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4. D. Lowe Chemical reactions from US patents (1976-Sep2016)https://doi.org/10.6084/m9.figshare.5104873.v1(Last accessed 23rdNovember 2021).

5. GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

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