Simone Sciabola

发表

DeltaDelta neural networks for lead optimization of small molecule potency† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc04606b

Gianni De Fabritiis, Gerard Martínez-Rosell, Rubben Torella, 2019, Chemical science.

Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations: Application to Permeability Prediction

Qin Wang, Matthew P. Jacobson, Gabriela Barreiro, 2016, J. Chem. Inf. Model..

Predicting Kinase Selectivity Profiles Using Free-Wilson QSAR Analysis

Hualin Xi, Simone Sciabola, Robert V. Stanton, 2008, J. Chem. Inf. Model..

Application of Free-Wilson selectivity analysis for combinatorial library design.

Hualin Xi, Simone Sciabola, Robert V Stanton, 2011, Methods in molecular biology.

Discovering New Casein Kinase 1d Inhibitors with an Innovative Molecular Dynamics Enabled Virtual Screening Workflow.

Francesca Spyrakis, Paolo Benedetti, Gabriele Cruciani, 2018, ACS medicinal chemistry letters.

A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application

Gabriele Cruciani, Jonathan S. Mason, Francesca Perruccio, 2007, J. Chem. Inf. Model..

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

Gianni De Fabritiis, Simone Sciabola, Miha Skalic, 2019, Molecular pharmaceutics.

High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields

James E. J. Mills, Gabriele Cruciani, Jonathan S. Mason, 2010, J. Chem. Inf. Model..

Pharmacophoric Fingerprint Method (TOPP) for 3D-QSAR Modeling: Application to CYP2D6 Metabolic Stability

Simone Sciabola, Marcel J. de Groot, Iñaki Morao, 2007, J. Chem. Inf. Model..

PFRED: A computational platform for siRNA and antisense oligonucleotides design

Tianhong Zhang, Qing Cao, Simone Sciabola, 2020, bioRxiv.

High-Throughput Biochemical Kinase Selectivity Assays: Panel Development and Screening Applications

Simone Sciabola, A. Kamath, Simone Sciabola, 2009, Journal of biomolecular screening.

A novel lipidomics-based approach to evaluating the risk of clinical hepatotoxicity potential of drugs in 3D human microtissues.

Wolfgang Moritz, Gabriele Cruciani, Jan Lichtenberg, 2019, Chemical research in toxicology.

A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Liands and Proteins (FLAP): Theory and Application.

Gabriele Cruciani, Jonathan S. Mason, Francesca Perruccio, 2007 .

Predicting Kinase Selectivity Profiles Using Free‐Wilson QSAR Analysis.

Simone Sciabola, Robert V. Stanton, Scott A. Wildman, 2008 .