Roughness of Molecular Property Landscapes and Its Impact on Modellability-Reference-Cited by-同舟云学术

Roughness of Molecular Property Landscapes and Its Impact on Modellability

Published:2022-09-16 Issue:19 Volume:62 Page:4660-4671
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Aldeghi Matteo¹^ORCID,Graff David E.²¹,Frey Nathan³^ORCID,Morrone Joseph A.⁴^ORCID,Pyzer-Knapp Edward O.⁵^ORCID,Jordan Kirk E.⁶,Coley Connor W.¹⁷^ORCID

Affiliation:

1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts02139, United States

2. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts02138, United States

3. Lincoln Laboratory, Massachusetts Institute of Technology, Lexington, Massachusetts02421, United States

4. IBM Thomas J. Watson Research Center, Yorktown Heights, New York10598, United States

5. IBM Research Europe, WarringtonWA4 4AD, United Kingdom

6. IBM Thomas J. Watson Research Center, Cambridge, Massachusetts02142, United States

7. Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts02139, United States

Funder

MIT-IBM Watson AI Lab

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.2c00903

Reference82 articles.

1. Navigating structure–activity landscapes

2. Activity and property landscape modeling is at the interface of chemoinformatics and medicinal chemistry

3. Modeling of activity landscapes for drug discovery

4. Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

5. Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry

Cited by 17 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. Trust Not Verify? The Critical Need for Data Curation Standards in Materials Informatics;Chemistry of Materials;2024-08-16

2. Best practices for machine learning in antibody discovery and development;Drug Discovery Today;2024-07

3. Delocalized, asynchronous, closed-loop discovery of organic laser emitters;Science;2024-05-17

4. A physics-inspired approach to the understanding of molecular representations and models;Molecular Systems Design & Engineering;2024

5. Classifier-Free Graph Diffusion for Molecular Property Targeting;Lecture Notes in Computer Science;2024