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Simone Sciabola
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A common reference framework for analyzing/comparing proteins and ligands. Fingerprints for Ligands and Proteins (FLAP): theory and application
M Baroni, G Cruciani, S Sciabola, F Perruccio, JS Mason
Journal of chemical information and modeling 47 (2), 279-294, 2007
4832007
Hydrogen bonding interactions of covalently bonded fluorine atoms: from crystallographic data to a new angular function in the GRID force field
E Carosati, S Sciabola, G Cruciani
Journal of medicinal chemistry 47 (21), 5114-5125, 2004
2592004
Sequence motifs associated with hepatotoxicity of locked nucleic acid—modified antisense oligonucleotides
AD Burdick, S Sciabola, SR Mantena, BD Hollingshead, R Stanton, ...
Nucleic acids research 42 (8), 4882-4891, 2014
1562014
Chemical modification study of antisense gapmers
R Stanton, S Sciabola, C Salatto, Y Weng, D Moshinsky, J Little, E Walters, ...
Nucleic acid therapeutics 22 (5), 344-359, 2012
1562012
From target to drug: generative modeling for the multimodal structure-based ligand design
M Skalic, D Sabbadin, B Sattarov, S Sciabola, G De Fabritiis
Molecular pharmaceutics 16 (10), 4282-4291, 2019
1092019
High-throughput virtual screening of proteins using GRID molecular interaction fields
S Sciabola, RV Stanton, JE Mills, MM Flocco, M Baroni, G Cruciani, ...
Journal of chemical information and modeling 50 (1), 155-169, 2010
922010
A novel binding mode reveals two distinct classes of NMDA receptor GluN2B-selective antagonists
D Stroebel, DL Buhl, JD Knafels, PK Chanda, M Green, S Sciabola, ...
Molecular pharmacology 89 (5), 541-551, 2016
902016
High throughput method for the indirect detection of intramolecular hydrogen bonding
GH Goetz, W Farrell, M Shalaeva, S Sciabola, D Anderson, J Yan, ...
Journal of Medicinal Chemistry 57 (7), 2920-2929, 2014
882014
DeltaDelta neural networks for lead optimization of small molecule potency
J Jiménez-Luna, L Pérez-Benito, G Martinez-Rosell, S Sciabola, R Torella, ...
Chemical science 10 (47), 10911-10918, 2019
612019
Comparison of ligand-based and structure-based 3D-QSAR approaches: a case study on (aryl-) bridged 2-aminobenzonitriles inhibiting HIV-1 reverse transcriptase
S Sciabola, E Carosati, M Baroni, R Mannhold
Journal of medicinal chemistry 48 (11), 3756-3767, 2005
602005
High-throughput biochemical kinase selectivity assays: panel development and screening applications
A Card, C Caldwell, H Min, B Lokchander, H Xi, S Sciabola, AV Kamath, ...
Journal of biomolecular screening 14 (1), 31-42, 2009
542009
Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs
N Ferruz, S Doerr, MA Vanase-Frawley, Y Zou, X Chen, ES Marr, ...
Scientific reports 8 (1), 897, 2018
502018
Predicting kinase selectivity profiles using Free-Wilson QSAR analysis
S Sciabola, RV Stanton, S Wittkopp, S Wildman, D Moshinsky, S Potluri, ...
Journal of chemical information and modeling 48 (9), 1851-1867, 2008
422008
Pharmacophoric fingerprint method (TOPP) for 3D-QSAR modeling: application to CYP2D6 metabolic stability
S Sciabola, I Morao, MJ de Groot
Journal of chemical information and modeling 47 (1), 76-84, 2007
402007
Novel TOPP descriptors in 3D-QSAR analysis of apoptosis inducing 4-aryl-4H-chromenes: Comparison versus other 2D-and 3D-descriptors
S Sciabola, E Carosati, L Cucurull-Sanchez, M Baroni, R Mannhold
Bioorganic & medicinal chemistry 15 (19), 6450-6462, 2007
372007
Systematic N-methylation of oxytocin: Impact on pharmacology and intramolecular hydrogen bonding network
S Sciabola, GH Goetz, G Bai, BN Rogers, DL Gray, A Duplantier, ...
Bioorganic & Medicinal Chemistry 24 (16), 3513-3520, 2016
302016
Improved nucleic acid descriptors for siRNA efficacy prediction
S Sciabola, Q Cao, M Orozco, I Faustino, RV Stanton
Nucleic acids research 41 (3), 1383-1394, 2013
302013
Theoretical prediction of the enantiomeric excess in asymmetric catalysis. An alignment-independent molecular interaction field based approach
S Sciabola, A Alex, PD Higginson, JC Mitchell, MJ Snowden, I Morao
The Journal of Organic Chemistry 70 (22), 9025-9027, 2005
302005
PFRED: A computational platform for siRNA and antisense oligonucleotides design
S Sciabola, H Xi, D Cruz, Q Cao, C Lawrence, T Zhang, S Rotstein, ...
PLoS One 16 (1), e0238753, 2021
282021
FLAP: 4‐point pharmacophore fingerprints from GRID
F Perruccio, JS Mason, S Sciabola, M Baroni
Molecular interaction fields: Applications in drug discovery and ADME …, 2005
282005
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