Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search-Reference-Cited by-同舟云学术

Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search

Published:2023-05-25 Issue:11 Volume:63 Page:3423-3437
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Wills Stephanie¹²^ORCID,Sanchez-Garcia Ruben¹²^ORCID,Dudgeon Tim³,Roughley Stephen D.⁴^ORCID,Merritt Andy⁵^ORCID,Hubbard Roderick E.⁴^ORCID,Davidson James⁴^ORCID,von Delft Frank²⁶⁷⁸^ORCID,Deane Charlotte M.¹^ORCID

Affiliation:

1. Department of Statistics, University of Oxford, Oxford OX1 3LB, United Kingdom

2. Centre for Medicines Discovery, University of Oxford, Oxford OX3 7DQ, United Kingdom

3. Informatics Matters, Ltd., Perch Coworking, Franklins House, Bicester OX26 6JU, United Kingdom

4. Vernalis (R&D) Limited, Granta Park, Great Abington, Cambridge CB21 6GB, United Kingdom

5. LifeArc, Lynton House, 7−12 Tavistock Square, London WC1H 9LT, United Kingdom

6. Diamond Light Source, Didcot OX11 0DE, United Kingdom

7. Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, United Kingdom

8. Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa

Funder

Engineering and Physical Sciences Research Council

Rosetrees Trust

LifeArc

Vernalis

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.3c00276

Reference63 articles.

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2. Davis, B. J.; Roughley, S. D. In Platform Technologies in Drug Discovery and Validation; Goodnow, R. A., Ed.; Annual Reports in Medicinal Chemistry series; Academic Press, 2017; Vol. 50; pp 371–439.

3. Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery

4. Molecular complexity and fragment-based drug discovery: ten years on

5. Design Principles for Fragment Libraries: Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia

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