Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns: A Case Study of Rh-Catalyzed Acrylate Hydrogenation-Reference-Cited by-同舟云学术

Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns: A Case Study of Rh-Catalyzed Acrylate Hydrogenation

Published:2024-05-02 Issue:19 Volume:128 Page:7987-7998
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Baidun Margareth S.¹^ORCID,Kalikadien Adarsh V.¹^ORCID,Lefort Laurent²^ORCID,Pidko Evgeny A.¹^ORCID

Affiliation:

1. Inorganic Systems Engineering, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology, Van der Maasweg 9, 2629 HZ Delft, The Netherlands

2. Discovery, Product Development and Supply, Janssen Pharmaceutica N.V., Turnhoutseweg 30, 2340 Beerse, Belgium

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.4c01631

Reference62 articles.

1. Stereochemistry in Drug Action

2. Chiral Drugs. An Overview

4. On the Mechanism of Stereoselection in Rh-Catalyzed Asymmetric Hydrogenation: A General Approach for Predicting the Sense of Enantioselectivity

5. New Chiral Phosphorus Ligands for Enantioselective Hydrogenation

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