From Experiments to a Fast Easy-to-Use Computational Methodology to Predict Human Aldehyde Oxidase Selectivity and Metabolic Reactions-Reference-Cited by-同舟云学术

From Experiments to a Fast Easy-to-Use Computational Methodology to Predict Human Aldehyde Oxidase Selectivity and Metabolic Reactions

Published:2017-12-29 Issue:1 Volume:61 Page:360-371
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Cruciani Gabriele¹²^ORCID,Milani Nicolò¹^ORCID,Benedetti Paolo¹²^ORCID,Lepri Susan¹,Cesarini Lucia¹^ORCID,Baroni Massimo³^ORCID,Spyrakis Francesca⁴^ORCID,Tortorella Sara²⁵^ORCID,Mosconi Edoardo²⁶,Goracci Laura¹²^ORCID

Affiliation:

1. Department of Chemistry, Biology and Biotechnology, University of Perugia, via Elce di Sotto 8, 06123 Perugia, Italy

2. Consortium for Computational Molecular and Materials Sciences (CMS), via Elce di Sotto 8, 06123 Perugia, Italy

3. Molecular Discovery Ltd, Centennial Park, Borehamwood, Hertfordshire, United Kingdom

4. Department of Drug Science and Technology, University of Turin, via P. Giuria 9, 10125 Turin, Italy

5. Molecular Horizon srl, via Montelino 32, 06084 Bettona, Italy

6. Computational Laboratory for Hybrid/Organic Photovoltaics, National Research Council−Institute of Molecular Science and Technologies, Via Elce di Sotto 8, I-06123 Perugia, Italy

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.7b01552

Reference55 articles.

1. Can the pharmaceutical industry reduce attrition rates?

2. MetaSite: Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist

3. A Novel Approach to Predicting P450 Mediated Drug Metabolism. CYP2D6 Catalyzed N-Dealkylation Reactions and Qualitative Metabolite Predictions Using a Combined Protein and Pharmacophore Model for CYP2D6

4. IDSite: An Accurate Approach to Predict P450-Mediated Drug Metabolism

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