List of works - Andrea Cavalli

A comparative QSAR analysis of acetylcholinesterase inhibitors currently studied for the treatment of Alzheimer's disease ⬇️

scientific article published on August 1, 1997

A structural model of agonist binding to the α3β4 neuronal nicotinic receptor ⬇️

scientific article published on September 22, 2003

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

scientific article published on 03 August 2018

An Integrated Markov State Model and Path Metadynamics Approach To Characterize Drug Binding Processes

scientific article published on 05 September 2019

BACE-1 Inhibitors: From Recent Single-Target Molecules to Multitarget Compounds for Alzheimer's Disease

scientific article published on 27 July 2017

Combining Dyad Protonation and Active Site Plasticity in BACE-1 Structure-Based Drug Design ⬇️

scientific article published on May 10, 2012

Comparative molecular field analysis of non-steroidal aromatase inhibitors: an extended model for two different structural classes ⬇️

scientific article published on 01 April 1998

Controlled Iontophoretic Delivery in Vitro and in Vivo of ARN14140-A Multitarget Compound for Alzheimer's Disease

scientific article published on 05 July 2019

Editorial: Molecular Dynamics and Machine Learning in Drug Discovery

scientific article published in 2021

Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations

scientific article published on 29 January 2018

Inhibition of Serine Palmitoyltransferase by a Small Organic Molecule Promotes Neuronal Survival after Astrocyte Amyloid Beta 1-42 Injury

scientific article published on 11 December 2018

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

scientific article published on 12 July 2019

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

Microbiota-Host Transgenomic Metabolism, Bioactive Molecules from the Inside

scientific article published on 26 July 2017

Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds

scientific article published on 01 May 2018

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics

scientific article published on 13 December 2018

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

scientific article published on 09 December 2021

Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations.

scientific article published on 19 September 2017

Synthetic Lethality Triggered by Combining Olaparib with BRCA2-Rad51 Disruptors

scientific article published on 25 August 2017

Synthetic Lethality in Pancreatic Cancer: Discovery of a New RAD51-BRCA2 Small Molecule Disruptor That Inhibits Homologous Recombination and Synergizes with Olaparib

scientific article published on 24 February 2020

Synthetic Lethality through the Lens of Medicinal Chemistry

scientific article published on 02 November 2020

Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation

scientific article published on 02 October 2020

List of works by Andrea Cavalli