Merging ligand-based and structure-based methods in drug discovery: an overview of combined virtual screening approaches
Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …
of computational approaches, which are generally classified as ligand-based (LB) and …
Halogens in protein–ligand binding mechanism: a structural perspective
Halogen atoms have been at the center of many rational medicinal chemistry applications in
drug design. While fluorine and chlorine atoms are often added to enhance physicochemical …
drug design. While fluorine and chlorine atoms are often added to enhance physicochemical …
[HTML][HTML] Molecular modeling of histamine receptors—recent advances in drug discovery
P Mehta, P Miszta, S Filipek - Molecules, 2021 - mdpi.com
The recent developments of fast reliable docking, virtual screening and other algorithms
gave rise to discovery of many novel ligands of histamine receptors that could be used for …
gave rise to discovery of many novel ligands of histamine receptors that could be used for …
Structure-based design of potent and selective ligands at the four adenosine receptors
The four receptors that signal for adenosine, A1, A2A, A2B and A3 ARs, belong to the
superfamily of G protein-coupled receptors (GPCRs). They mediate a number of (patho) …
superfamily of G protein-coupled receptors (GPCRs). They mediate a number of (patho) …
Recent advances in automated protein design and its future challenges
Introduction: Protein function is determined by protein structure which is in turn determined
by the corresponding protein sequence. If the rules that cause a protein to adopt a particular …
by the corresponding protein sequence. If the rules that cause a protein to adopt a particular …
Quantitative prediction of selectivity between the A1 and A2A adenosine receptors
The development of drugs is often hampered due to off-target interactions leading to
adverse effects. Therefore, computational methods to assess the selectivity of ligands are of …
adverse effects. Therefore, computational methods to assess the selectivity of ligands are of …
[HTML][HTML] Docking-generated multiple ligand poses for bootstrap** bioactivity classifying Machine Learning: Repurposing covalent inhibitors for COVID-19-related …
In the present work we introduce the use of multiple docked poses for bootstrap**
machine learning-based QSAR modelling. Ligand-receptor contact fingerprints are …
machine learning-based QSAR modelling. Ligand-receptor contact fingerprints are …
Influence of the Structural Accuracy of Homology Models on Their Applicability to Docking-Based Virtual Screening: The β2 Adrenergic Receptor as a Case Study
S Costanzi, A Cohen, A Danfora… - Journal of chemical …, 2019 - ACS Publications
How accurate do structures of the β2 adrenergic receptor (β2AR) need to be to effectively
serve as platforms for docking-based virtual screening campaigns? To answer this research …
serve as platforms for docking-based virtual screening campaigns? To answer this research …
Successive statistical and structure-based modeling to identify chemically novel kinase inhibitors
Kinases are frequently studied in the context of anticancer drugs. Their involvement in cell
responses, such as proliferation, differentiation, and apoptosis, makes them interesting …
responses, such as proliferation, differentiation, and apoptosis, makes them interesting …
Improving virtual screening of G protein-coupled receptors via ligand-directed modeling
G protein-coupled receptors (GPCRs) play crucial roles in cell physiology and
pathophysiology. There is increasing interest in using structural information for virtual …
pathophysiology. There is increasing interest in using structural information for virtual …