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

artículo científico publicado el 1 de agosto de 1997

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

artículo científico publicado el 22 de septiembre de 2003

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

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado el 10 de mayo de 2012

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

artículo científico publicado el 1 de abril de 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

artículo científico publicado en 2021

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

artículo científico publicado en 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

artículo científico publicado en 2021

Microbiota-Host Transgenomic Metabolism, Bioactive Molecules from the Inside

artículo científico publicado en 2017

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

artículo científico publicado en 2018

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics

artículo científico publicado en 2018

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

artículo científico publicado en 2021

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

artículo científico publicado en 2017

Synthetic Lethality Triggered by Combining Olaparib with BRCA2-Rad51 Disruptors

artículo científico publicado en 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

artículo científico publicado en 2020

Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation

scientific article published on 02 October 2020

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