De Fabritiis G - Search Results

1

From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design.

Skalic M, Sabbadin D, Sattarov B, Sciabola S, De Fabritiis G. Skalic M, et al. Among authors: de fabritiis g. Mol Pharm. 2019 Oct 7;16(10):4282-4291. doi: 10.1021/acs.molpharmaceut.9b00634. Epub 2019 Sep 10. Mol Pharm. 2019. PMID: 31437001

2

K_DEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks.

Jiménez J, Škalič M, Martínez-Rosell G, De Fabritiis G. Jiménez J, et al. Among authors: de fabritiis g. J Chem Inf Model. 2018 Feb 26;58(2):287-296. doi: 10.1021/acs.jcim.7b00650. Epub 2018 Jan 29. J Chem Inf Model. 2018. PMID: 29309725

3

Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs.

Ferruz N, Doerr S, Vanase-Frawley MA, Zou Y, Chen X, Marr ES, Nelson RT, Kormos BL, Wager TT, Hou X, Villalobos A, Sciabola S, De Fabritiis G. Ferruz N, et al. Among authors: de fabritiis g. Sci Rep. 2018 Jan 17;8(1):897. doi: 10.1038/s41598-018-19345-7. Sci Rep. 2018. PMID: 29343833 Free PMC article.

4

Molecular-Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors.

Martinez-Rosell G, Harvey MJ, De Fabritiis G. Martinez-Rosell G, et al. Among authors: de fabritiis g. J Chem Inf Model. 2018 Mar 26;58(3):683-691. doi: 10.1021/acs.jcim.7b00625. Epub 2018 Mar 1. J Chem Inf Model. 2018. PMID: 29481075

5

LigVoxel: inpainting binding pockets using 3D-convolutional neural networks.

Skalic M, Varela-Rial A, Jiménez J, Martínez-Rosell G, De Fabritiis G. Skalic M, et al. Among authors: de fabritiis g. Bioinformatics. 2019 Jan 15;35(2):243-250. doi: 10.1093/bioinformatics/bty583. Bioinformatics. 2019. PMID: 29982392

6

PlayMolecule BindScope: large scale CNN-based virtual screening on the web.

Skalic M, Martínez-Rosell G, Jiménez J, De Fabritiis G. Skalic M, et al. Among authors: de fabritiis g. Bioinformatics. 2019 Apr 1;35(7):1237-1238. doi: 10.1093/bioinformatics/bty758. Bioinformatics. 2019. PMID: 30169549

7

PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks.

Jiménez J, Sabbadin D, Cuzzolin A, Martínez-Rosell G, Gora J, Manchester J, Duca J, De Fabritiis G. Jiménez J, et al. Among authors: de fabritiis g. J Chem Inf Model. 2019 Mar 25;59(3):1172-1181. doi: 10.1021/acs.jcim.8b00711. Epub 2019 Jan 10. J Chem Inf Model. 2019. PMID: 30586501

8

Shape-Based Generative Modeling for de Novo Drug Design.

Skalic M, Jiménez J, Sabbadin D, De Fabritiis G. Skalic M, et al. Among authors: de fabritiis g. J Chem Inf Model. 2019 Mar 25;59(3):1205-1214. doi: 10.1021/acs.jcim.8b00706. Epub 2019 Feb 28. J Chem Inf Model. 2019. PMID: 30762364

9

Author Correction: Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs.

Ferruz N, Doerr S, Vanase-Frawley MA, Zou Y, Chen X, Marr ES, Nelson RT, Kormos BL, Wager TT, Hou X, Villalobos A, Sciabola S, De Fabritiis G. Ferruz N, et al. Among authors: de fabritiis g. Sci Rep. 2019 Apr 10;9(1):6076. doi: 10.1038/s41598-019-39694-1. Sci Rep. 2019. PMID: 30967561 Free PMC article.

10

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.

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