List of works - Sergio Decherchi

A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.

scientific article published on 10 September 2015

A Systematic Mapping Study of Italian Research on Workflows

scientific article published on 10 November 2023

A general and robust ray-casting-based algorithm for triangulating surfaces at the nanoscale.

scientific article

Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery

scientific article published on 03 August 2018

Allosteric Communication Networks in Proteins Revealed through Pocket Crosstalk Analysis

scientific article published on 10 August 2017

BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.

scientific article published on 17 January 2018

Circular-ELM for the reduced-reference assessment of perceived image quality

Corrigendum: Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations

scientific article published on 6 May 2016

Describing the Conformational Landscape of Small Organic Molecules through Gaussian Mixtures in Dihedral Space.

scientific article published on June 2014

Finding Principal Paths in Data Space

scientific article published on 25 December 2018

Implicit solvent methods for free energy estimation.

scientific article published on 25 August 2014

Import Vector Domain Description: A Kernel Logistic One-Class Learning Algorithm.

scientific article

Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations

scientific article published on 12 July 2019

Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations

scientific article

Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy

scientific article published on 14 July 2021

Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times.

scientific article published on 8 July 2016

Probing Hydration Patterns in Class-A GPCRs via Biased MD: The A2A Receptor.

scientific article published on 10 November 2016

Probing Interplays between Human XBP1u Translational Arrest Peptide and 80S Ribosome

scientific article published on 09 December 2021

SIM-ELM: Connecting the ELM model with similarity-function learning.

scientific article published on 4 November 2015

Sources of biases in the <i>in vitro</i> testing of nanomaterials: the role of the biomolecular corona

scientific article published in 2024

The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning.

scientific article

Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation

scientific article published on 02 October 2020

Using unsupervised analysis to constrain generalization bounds for support vector classifiers.

scientific article

List of works by Sergio Decherchi

A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.

A Systematic Mapping Study of Italian Research on Workflows

A general and robust ray-casting-based algorithm for triangulating surfaces at the nanoscale.

Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery

Allosteric Communication Networks in Proteins Revealed through Pocket Crosstalk Analysis

BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.

Circular-ELM for the reduced-reference assessment of perceived image quality

Corrigendum: Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations

Describing the Conformational Landscape of Small Organic Molecules through Gaussian Mixtures in Dihedral Space.

Finding Principal Paths in Data Space

Implicit solvent methods for free energy estimation.

Import Vector Domain Description: A Kernel Logistic One-Class Learning Algorithm.

Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations

Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations

Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy

Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times.

Probing Hydration Patterns in Class-A GPCRs via Biased MD: The A2A Receptor.

Probing Interplays between Human XBP1u Translational Arrest Peptide and 80S Ribosome

SIM-ELM: Connecting the ELM model with similarity-function learning.

Sources of biases in the <i>in vitro</i> testing of nanomaterials: the role of the biomolecular corona

The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning.

Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation

Using unsupervised analysis to constrain generalization bounds for support vector classifiers.