Andrea Cavalli

Orcid: 0000-0002-6370-1176

According to our database1, Andrea Cavalli authored at least 44 papers between 2002 and 2024.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

Legend:

Book 
In proceedings 
Article 
PhD thesis 
Dataset
Other 

Links

On csauthors.net:

Bibliography

2024
AMCG: a graph dual atomic-molecular conditional molecular generator.
Mach. Learn. Sci. Technol., 2024

Comparing Adiabatic Quantum Computers for satellite images feature extraction.
Future Gener. Comput. Syst., 2024

Explanation is All You Need in Distillation: Mitigating Bias and Shortcut Learning.
CoRR, 2024

Faster ISNet for Background Bias Mitigation on Deep Neural Networks.
IEEE Access, 2024

2023
Molecular Dynamics and Machine Learning Give Insights on the Flexibility-Activity Relationships in Tyrosine Kinome.
J. Chem. Inf. Model., August, 2023

Assessing the Effectiveness of Non-Turing Computing Paradigms.
IEEE Access, 2023

2021
Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach.
J. Chem. Inf. Model., 2021

Using Principal Paths to Walk Through Music and Visual Art Style Spaces Induced by Convolutional Neural Networks.
Cogn. Comput., 2021

On the Stability of Feature Selection in Multiomics Data.
Proceedings of the International Joint Conference on Neural Networks, 2021

An Ab Initio Local Principal Path Algorithm.
Proceedings of the International Joint Conference on Neural Networks, 2021

2020
Fast and Memory-Efficient Import Vector Domain Description.
Neural Process. Lett., 2020

Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study.
J. Chem. Inf. Model., 2020

Spathial: an R package for the evolutionary analysis of biological data.
Bioinform., 2020

2019
Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
J. Chem. Inf. Model., 2019

2018
Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.
J. Chem. Inf. Model., 2018

BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.
J. Chem. Inf. Model., 2018

Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2018

Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors.
J. Chem. Inf. Model., 2018

Simple Learning with a Teacher via Biased Regularized Least Squares.
Proceedings of the Machine Learning, Optimization, and Data Science, 2018

2017
Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.
J. Comput. Chem., 2017

2015
Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets.
PLoS Comput. Biol., 2015

A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.
J. Chem. Inf. Model., 2015

Unveiling the Atomic-Level Determinants of Acylase-Ligand Complexes: An Experimental and Computational Study.
J. Chem. Inf. Model., 2015

Structure-Based Predictions of Activity Cliffs.
J. Chem. Inf. Model., 2015

Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics.
J. Chem. Inf. Model., 2015

2014
Steered Molecular Dynamics Simulations for Studying Protein-Ligand Interaction in Cyclin-Dependent Kinase 5.
J. Chem. Inf. Model., 2014

Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations.
J. Chem. Inf. Model., 2014

ALMOST: An all atom molecular simulation toolkit for protein structure determination.
J. Comput. Chem., 2014

2013
Ionic Dialysance and Conductivity Modeling.
Proceedings of the Modeling and Control of Dialysis Systems, 2013

An Automated Docking Protocol for hERG Channel Blockers.
J. Chem. Inf. Model., 2013

Collecting and Assessing Human Lactate Dehydrogenase-A Conformations for Structure-Based Virtual Screening.
J. Chem. Inf. Model., 2013

2012
Combining Dyad Protonation and Active Site Plasticity in BACE-1 Structure-Based Drug Design.
J. Chem. Inf. Model., 2012

In Silico Deconstruction of ATP-Competitive Inhibitors of Glycogen Synthase Kinase-3β.
J. Chem. Inf. Model., 2012

2011
SERAPhiC: A Benchmark for in Silico Fragment-Based Drug Design.
J. Chem. Inf. Model., 2011

An Innovative Protocol for Comparing Protein Binding Sites via Atomic Grid Maps.
Proceedings of the KDIR 2011, 2011

2009
Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations.
J. Comput. Chem., 2009

2008
Mechanical Features of <i>Plasmodium falciparum</i> Acyl Carrier Protein in the Delivery of Substrates.
J. Chem. Inf. Model., 2008

Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies.
J. Comput. Chem., 2008

Alpha7 nicotinic acetylcholine receptor agonists: Prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach.
J. Comput. Chem., 2008

2006
A Comparative Study on the Application of Hierarchical-Agglomerative Clustering Approaches to Organize Outputs of Reiterated Docking Runs.
J. Chem. Inf. Model., 2006

AClAP, Autonomous hierarchical agglomerative Cluster Analysis based protocol to partition conformational datasets.
Proceedings of the Proceedings 14th International Conference on Intelligent Systems for Molecular Biology 2006, 2006

2003
Implementation and Characterization of Protein Folding on a Desktop Computational Grid - Is CHARMM a Suitable Candidate for the United Devices MetaProcessor?
Proceedings of the 17th International Parallel and Distributed Processing Symposium (IPDPS 2003), 2003

Combining Task- and Data Parallelism to Speed up Protein Folding on a Desktop Grid Platform.
Proceedings of the 3rd IEEE International Symposium on Cluster Computing and the Grid (CCGrid 2003), 2003

2002
Performance Characterization of a Molecular Dynamics Code on PC Clusters: Is There Any Easy Parallelism in CHARMM?.
Proceedings of the 16th International Parallel and Distributed Processing Symposium (IPDPS 2002), 2002


  Loading...