PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks.
Journal
Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060
Informations de publication
Date de publication:
24 01 2022
24 01 2022
Historique:
pubmed:
4
1
2022
medline:
24
3
2022
entrez:
3
1
2022
Statut:
ppublish
Résumé
Deep learning has been successfully applied to structure-based protein-ligand affinity prediction, yet the black box nature of these models raises some questions. In a previous study, we presented K
Identifiants
pubmed: 34978201
doi: 10.1021/acs.jcim.1c00691
pmc: PMC8790755
doi:
Substances chimiques
Ligands
0
Proteins
0
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
225-231Références
Sci Rep. 2021 Jan 12;11(1):525
pubmed: 33436854
PLoS Comput Biol. 2014 Apr 10;10(4):e1003571
pubmed: 24722481
Bioorg Med Chem Lett. 2008 Jun 15;18(12):3517-21
pubmed: 18511277
Molecules. 2019 Dec 21;25(1):
pubmed: 31877719
Protein Sci. 2020 Oct;29(10):2101-2111
pubmed: 32812680
Bioinformatics. 2015 Feb 1;31(3):405-12
pubmed: 25301850
Front Pharmacol. 2018 Nov 13;9:1275
pubmed: 30524275
J Chem Inf Model. 2017 Jul 24;57(7):1511-1516
pubmed: 28594549
Nat Chem. 2017 Mar;9(3):201-206
pubmed: 28221352
J Chem Inf Model. 2017 Apr 24;57(4):942-957
pubmed: 28368587
Chem Res Toxicol. 2021 Feb 15;34(2):495-506
pubmed: 33347312
Nat Rev Drug Discov. 2019 Jun;18(6):463-477
pubmed: 30976107
J Mol Graph. 1996 Feb;14(1):33-8, 27-8
pubmed: 8744570
Proteins. 2005 Aug 15;60(3):333-40
pubmed: 15971202
Bioinformatics. 2019 Jan 15;35(2):243-250
pubmed: 29982392
Drug Discov Today. 2018 Aug;23(8):1538-1546
pubmed: 29750902
J Chem Inf Model. 2020 Mar 23;60(3):1644-1651
pubmed: 32052965
J Mol Graph Model. 2018 Sep;84:96-108
pubmed: 29940506
Comb Chem High Throughput Screen. 2006 Mar;9(3):213-28
pubmed: 16533155
Bioinformatics. 2017 Oct 1;33(19):3036-3042
pubmed: 28575181
Curr Top Med Chem. 2018;18(12):987-997
pubmed: 30051792
J Chem Inf Model. 2018 Feb 26;58(2):287-296
pubmed: 29309725
J Med Chem. 2020 Aug 27;63(16):8835-8848
pubmed: 32286824
Bioinformatics. 2019 Apr 1;35(7):1237-1238
pubmed: 30169549
J Med Chem. 2014 Jun 26;57(12):4977-5010
pubmed: 24351051
J Chem Inf Model. 2019 Mar 25;59(3):947-961
pubmed: 30835112