Exploiting Water Dynamics for Pharmacophore Screening.
Sign Up to like & getrecommendations! Published in 2021 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-1209-5_13
Abstract: Three-dimensional pharmacophore models have been proven extremely valuable in exploring novel chemical space through virtual screening. However, traditional pharmacophore-based approaches need ligand information and rely on static snapshots of highly dynamic systems. In this chapter,… read more here.
Keywords: water dynamics; water; pharmacophore screening; dynamics pharmacophore ... See more keywords
Apo2ph4: A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual Screening
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c00814
Abstract: Pharmacophore models are widely used as efficient virtual screening (VS) filters for the target-directed enrichment of large compound libraries. However, the generation of pharmacophore models that have the power to discriminate between active and inactive… read more here.
Keywords: pharmacophore models; virtual screening; apo2ph4; generation ... See more keywords
Development of Pharmacophore Models for the Important Off-Target 5-HT2B Receptor.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.2c01679
Abstract: Toxicity is a major cause of attrition in the development of pharmaceuticals, and the off-target effects are a frequent contributor. The 5-HT2B receptor agonism is known to be responsible for a variety of safety concerns… read more here.
Keywords: ht2b; pharmacophore models; ht2b receptor; development ... See more keywords
Hierarchical Graph Representation of Pharmacophore Models
Sign Up to like & getrecommendations! Published in 2020 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2020.599059
Abstract: For the investigation of protein-ligand interaction patterns, the current accessibility of a wide variety of sampling methods allows quick access to large-scale data. The main example is the intensive use of molecular dynamics simulations applied… read more here.
Keywords: representation pharmacophore; graph representation; hierarchical graph; pharmacophore models ... See more keywords
Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures
Sign Up to like & getrecommendations! Published in 2018 at "Molecules"
DOI: 10.3390/molecules23123094
Abstract: Pharmacophore modeling is a widely used strategy for finding new hit molecules. Since not all protein targets have available 3D structures, ligand-based approaches are still useful. Currently, there are just a few free ligand-based pharmacophore… read more here.
Keywords: ligand based; based pharmacophore; pharmacophore models; pharmacophore modeling ... See more keywords
The Development of Pharmacophore Models for the Search of New Natural Inhibitors of SARS-CoV-2 Spike RBD–ACE2 Binding Interface
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27248938
Abstract: To date, some succeeding variants of SARS-CoV-2 have become more contagious. This virus is known to enter human cells by binding the receptor-binding domain (RBD) of spike protein with the angiotensin-converting enzyme 2 (ACE2), the… read more here.
Keywords: rbd ace2; sars cov; pharmacophore models;