Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My NCBI Filters

Results by year

Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1977 1
1989 1
1990 1
2000 1
2002 1
2004 2
2005 1
2006 1
2007 4
2008 5
2009 2
2010 5
2011 3
2012 5
2013 4
2014 6
2015 7
2016 4
2017 7
2018 5
2019 12
2020 14
2021 2
2022 1
2023 8
2024 5

Text availability

Article attribute

Article type

Publication date

Search Results

105 results

Results by year

Filters applied: . Clear all
Page 1
Generative Models for Molecular Design.
Merz KM Jr, De Fabritiis G, Wei GW. Merz KM Jr, et al. Among authors: de fabritiis g. J Chem Inf Model. 2020 Dec 28;60(12):5635-5636. doi: 10.1021/acs.jcim.0c01388. J Chem Inf Model. 2020. PMID: 33378853 No abstract available.
Simulations meet machine learning in structural biology.
Pérez A, Martínez-Rosell G, De Fabritiis G. Pérez A, et al. Among authors: de fabritiis g. Curr Opin Struct Biol. 2018 Apr;49:139-144. doi: 10.1016/j.sbi.2018.02.004. Epub 2018 Feb 21. Curr Opin Struct Biol. 2018. PMID: 29477048 Review.
Binding Kinetics in Drug Discovery.
Ferruz N, De Fabritiis G. Ferruz N, et al. Among authors: de fabritiis g. Mol Inform. 2016 Jul;35(6-7):216-26. doi: 10.1002/minf.201501018. Epub 2016 May 27. Mol Inform. 2016. PMID: 27492236 Review.
Machine learning for protein folding and dynamics.
Noé F, De Fabritiis G, Clementi C. Noé F, et al. Among authors: de fabritiis g. Curr Opin Struct Biol. 2020 Feb;60:77-84. doi: 10.1016/j.sbi.2019.12.005. Epub 2019 Dec 24. Curr Opin Struct Biol. 2020. PMID: 31881449 Review.
Machine learning coarse-grained potentials of protein thermodynamics.
Majewski M, Pérez A, Thölke P, Doerr S, Charron NE, Giorgino T, Husic BE, Clementi C, Noé F, De Fabritiis G. Majewski M, et al. Among authors: de fabritiis g. Nat Commun. 2023 Sep 15;14(1):5739. doi: 10.1038/s41467-023-41343-1. Nat Commun. 2023. PMID: 37714883 Free PMC article.
GPCRmd uncovers the dynamics of the 3D-GPCRome.
Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS, Aranda-García D, Ramírez-Anguita JM, Stepniewski TM, Worp N, Varela-Rial A, Morales-Pastor A, Medel-Lacruz B, Pándy-Szekeres G, Mayol E, Giorgino T, Carlsson J, Deupi X, Filipek S, Filizola M, Gómez-Tamayo JC, Gonzalez A, Gutiérrez-de-Terán H, Jiménez-Rosés M, Jespers W, Kapla J, Khelashvili G, Kolb P, Latek D, Marti-Solano M, Matricon P, Matsoukas MT, Miszta P, Olivella M, Perez-Benito L, Provasi D, Ríos S, R Torrecillas I, Sallander J, Sztyler A, Vasile S, Weinstein H, Zachariae U, Hildebrand PW, De Fabritiis G, Sanz F, Gloriam DE, Cordomi A, Guixà-González R, Selent J. Rodríguez-Espigares I, et al. Among authors: de fabritiis g. Nat Methods. 2020 Aug;17(8):777-787. doi: 10.1038/s41592-020-0884-y. Epub 2020 Jul 13. Nat Methods. 2020. PMID: 32661425
Equivariant Graph Neural Networks for Toxicity Prediction.
Cremer J, Medrano Sandonas L, Tkatchenko A, Clevert DA, De Fabritiis G. Cremer J, et al. Among authors: de fabritiis g. Chem Res Toxicol. 2023 Sep 10;36(10):1561-73. doi: 10.1021/acs.chemrestox.3c00032. Online ahead of print. Chem Res Toxicol. 2023. PMID: 37690056 Free PMC article.
JCIM Special Issue on Generative Models for Molecular Design.
Merz KM Jr, De Fabritiis G, Wei G. Merz KM Jr, et al. Among authors: de fabritiis g. J Chem Inf Model. 2020 Mar 23;60(3):1072. doi: 10.1021/acs.jcim.0c00180. Epub 2020 Mar 2. J Chem Inf Model. 2020. PMID: 32118420 No abstract available.
Top-Down Machine Learning of Coarse-Grained Protein Force Fields.
Navarro C, Majewski M, De Fabritiis G. Navarro C, et al. Among authors: de fabritiis g. J Chem Theory Comput. 2023 Nov 14;19(21):7518-7526. doi: 10.1021/acs.jctc.3c00638. Epub 2023 Oct 24. J Chem Theory Comput. 2023. PMID: 37874270 Free PMC article.
105 results