The aim of docking is to accurately predict the structure of a ligand within the constraints of a
receptor binding site and to correctly estimate the strength of binding. We discuss, in detail …

Abstract Structure-based virtual screening is currently an established tool in drug lead
discovery projects. Although in the last years the field saw an impressive progress in terms …

Background: Neurodegenerative diseases such as Alzheimer's disease (AD), amyotrophic
lateral sclerosis, Parkinson's disease (PD), spinal cerebellar ataxias, and spinal and bulbar …

The selection, acquisition, and use of high‐quality small molecule libraries for screening is
an essential aspect of drug discovery and chemical biology programs. Screening libraries …

We compare established docking programs, AutoDock Vina and Schrödinger's Glide, to
the recently published NNScore scoring functions. As expected, the best protocol to use in a …

Consensus scoring has become a commonly used strategy within structure-based virtual
screening (VS) workflows with improved performance compared to those based in a single …

Neuronal nicotinic receptors have been implicated in several diseases and disorders such
as autism, Alzheimer's disease, Parkinson's disease, epilepsy, and various forms of …

Several previous studies have demonstrated that the activity of neurotransmitters acting on
ligand-gated ion channels such as the nicotinic acetylcholine receptor (nAChR) can be …

Neuronal nicotinic receptors (nAChRs) have been implicated in several diseases and
disorders such as autism spectrum disorders, Alzheimer's disease, Parkinson's disease …

This thesis primarily focuses on adding to the knowledge surrounding the pharmacological
characteristics of pentameric ligand-gated ion channels, that are involved in …