DeltaDelta neural networks for lead optimization of small molecule potency-Reference-Cited by-同舟云学术

DeltaDelta neural networks for lead optimization of small molecule potency

Published:2019 Issue:47 Volume:10 Page:10911-10918
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Jiménez-Luna José¹²³⁴⁵^ORCID,Pérez-Benito Laura⁶⁷⁸⁹⁵^ORCID,Martínez-Rosell Gerard¹⁰¹¹⁵,Sciabola Simone¹²¹³¹⁴,Torella Rubben¹⁵¹³¹⁴,Tresadern Gary¹⁶¹⁷¹⁸^ORCID,De Fabritiis Gianni¹²³⁴⁵^ORCID

Affiliation:

1. Computational Science Laboratory

2. Parc de Recerca Biomèdica de Barcelona

3. Universitat Pompeu Fabra

4. Barcelona

5. Spain

6. Laboratori de Medicina Computacional

7. Unitat de Bioestadística

8. Facultat de Medicina

9. Universitat Autònoma de Barcelona

10. Acellera

11. 08005 Barcelona

12. Biogen Chemistry and Molecular Therapeutics

13. Cambridge

14. USA

15. Pfizer I&I

16. Janssen Research and Development

17. 2340 Beerse

18. Belgium

Abstract

Machine learning approach tailored for ranking congeneric series based on 3D-convolutional neural networks tested it on over 3246 ligands and 13 targets.

Funder

Ministerio de Ciencia e Innovación

Ministerio de Economía y Competitividad

Federación Española de Enfermedades Raras

Horizon 2020 Framework Programme

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/SC/C9SC04606B

Reference62 articles.