List of works - Simone Fulle

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

scientific article (publication date: April 2016)

Analyzing the flexibility of RNA structures by constraint counting

scientific article

Constraint counting on RNA structures: linking flexibility and function

scientific article published on 04 May 2009

Coupling Matched Molecular Pairs with Machine Learning for Virtual Compound Optimization.

scientific article published on 13 November 2017

From Cancer to Pain Target by Automated Selectivity Inversion of a Clinical Candidate.

scientific article

HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical Simulations ⬇️

scientific article published on August 23, 2010

Identification and Visualization of Kinase-Specific Subpockets

scientific article published on 6 January 2016

KinMap: a web-based tool for interactive navigation through human kinome data

scientific article

Kinome-Wide Profiling Prediction of Small Molecules.

scientific article published on 23 May 2017

Modeling conformational flexibility of kinases in inactive states

scientific article published on 17 June 2019

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition.

scientific article published on 22 December 2017

Molecular determinants of binding to the Plasmodium subtilisin-like protease 1.

scientific article published on 4 March 2013

Molecular recognition of RNA: challenges for modelling interactions and plasticity

scientific article published on March 2010

Pocketome of human kinases: prioritizing the ATP binding sites of (yet) untapped protein kinases for drug discovery.

scientific article

Profiling Prediction of Kinase Inhibitors: Toward the Virtual Assay

scientific article

Putative histidine kinase inhibitors with antibacterial effect against multi-drug resistant clinical isolates identified by in vitro and in silico screens

scientific article published on 13 May 2016

Statics of the ribosomal exit tunnel: implications for cotranslational peptide folding, elongation regulation, and antibiotics binding

scientific article published on 27 January 2009

The emerging role of cloud computing in molecular modelling

scientific article published on 17 June 2013

List of works by Simone Fulle

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

Analyzing the flexibility of RNA structures by constraint counting

Constraint counting on RNA structures: linking flexibility and function

Coupling Matched Molecular Pairs with Machine Learning for Virtual Compound Optimization.

From Cancer to Pain Target by Automated Selectivity Inversion of a Clinical Candidate.

HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical Simulations ⬇️

Identification and Visualization of Kinase-Specific Subpockets

KinMap: a web-based tool for interactive navigation through human kinome data

Kinome-Wide Profiling Prediction of Small Molecules.

Modeling conformational flexibility of kinases in inactive states

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition.

Molecular determinants of binding to the Plasmodium subtilisin-like protease 1.

Molecular recognition of RNA: challenges for modelling interactions and plasticity

Pocketome of human kinases: prioritizing the ATP binding sites of (yet) untapped protein kinases for drug discovery.

Profiling Prediction of Kinase Inhibitors: Toward the Virtual Assay

Putative histidine kinase inhibitors with antibacterial effect against multi-drug resistant clinical isolates identified by in vitro and in silico screens

Statics of the ribosomal exit tunnel: implications for cotranslational peptide folding, elongation regulation, and antibiotics binding

The emerging role of cloud computing in molecular modelling