PharmRF: A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26840
Abstract: Structure‐based pharmacophore models are often developed by selecting a single protein‐ligand complex with good resolution and better binding affinity data which prevents the analysis of other structures having a similar potential to act as better… read more here.
Keywords: based pharmacophore; pharmrf; structure based; protein ligand ... See more keywords
Discovery of natural‐derived Mpro inhibitors as therapeutic candidates for COVID‐19: Structure‐based pharmacophore screening combined with QSAR analysis
Sign Up to like & getrecommendations! Published in 2023 at "Molecular Informatics"
DOI: 10.1002/minf.202200198
Abstract: The main protease (Mpro) is an essential enzyme for the life cycle of SARS‐CoV‐2 and a validated target for treatment of COVID‐19 infection. Structure‐based pharmacophore modeling combined with QSAR calculations were employed to identify new… read more here.
Keywords: based pharmacophore; combined qsar; mpro inhibitors; analysis ... See more keywords
Identification of a PD1/PD-L1 inhibitor by Structure-Based Pharmacophore Modelling, Virtual Screening, Molecular docking and Biological Evaluation.
Sign Up to like & getrecommendations! Published in 2023 at "Molecular informatics"
DOI: 10.1002/minf.202200254
Abstract: PD-1/PD-L1 is a critical druggable target for immunotherapy against sepsis. Chemoinformatics techniques involved the structure-based 3D pharmacophore model development followed by virtual screening of small molecule databases to identify the small molecules against PD-L1 pathway… read more here.
Keywords: identification pd1; virtual screening; based pharmacophore; pd1 inhibitor ... See more keywords
Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4032-5
Abstract: AbstractConsidering the emerging importance of glycogen synthase kinase 3 beta (GSK-3β) inhibitors in treatment of Alzheimer’s disease, multi-protein structure receptor-based pharmacophore modeling was adopted to generate a 3D pharmacophore model for (GSK-3β) inhibitors. The generated… read more here.
Keywords: based pharmacophore; receptor based; molecular docking; pharmacophore modeling ... See more keywords
Discovery, molecular dynamic simulation and biological evaluation of structurally diverse cholinesterase inhibitors with new scaffold through shape-based pharmacophore virtual screening.
Sign Up to like & getrecommendations! Published in 2019 at "Bioorganic chemistry"
DOI: 10.1016/j.bioorg.2019.103294
Abstract: Designing small molecule inhibitors targeting cholinesterases (ChEs) is considered as an efficient strategy for the treatment of Alzheimer's disease (AD). In the present study, based on a shaped-based pharmacophore (SBP) model that we reported previously,… read more here.
Keywords: virtual screening; based pharmacophore; value; discovery molecular ... See more keywords
Inhibitors of Plasmepsin X Plasmodium falciparum: Structure-based pharmacophore generation and molecular dynamics simulation
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.116851
Abstract: Abstract Malaria is a life-threatening disease caused by Plasmodium parasites, which are transmitted to humans through infected female Anopheles mosquitoes. Over the past few decades, antimalarial resistance has posed one of the most important health… read more here.
Keywords: based pharmacophore; pharmacophore generation; molecular dynamics; structure based ... See more keywords
Combiphore (Structure and Ligand based Pharmacophore) Approach for Design of GPR40 Modulators in Management of Diabetes.
Sign Up to like & getrecommendations! Published in 2018 at "Current drug discovery technologies"
DOI: 10.2174/1570163815666181008165822
Abstract: Pharmacophore mapping and molecular docking can be synergistically integrated to improve the drug design and discovery process. A rational strategy, combiphore approach, derived from the combined study of Structure and Ligand based pharmacophore has been… read more here.
Keywords: gpr40; ligand based; based pharmacophore; structure ligand ... See more keywords
Ligand-based pharmacophore model for generation of active Antidepressant-like agents from substituted 1,3,5 triazine class.
Sign Up to like & getrecommendations! Published in 2018 at "Current computer-aided drug design"
DOI: 10.2174/1573409915666181219125415
Abstract: Although the transition of a lead candidate into a drug is currently structured by well-defined milestone, it is still most challenging and offers no guarantee in success to the end. In fact, Ligand-based pharmacophore modeling… read more here.
Keywords: ligand based; based pharmacophore; substituted triazine; pharmacophore model ... See more keywords
Targeting Dengue Virus NS-3 Helicase by Ligand based Pharmacophore Modeling and Structure based Virtual Screening
Sign Up to like & getrecommendations! Published in 2017 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2017.00088
Abstract: Dengue fever is an emerging public health concern, with several million viral infections occur annually, for which no effective therapy currently exist. Non-structural protein 3 (NS-3) Helicase encoded by the dengue virus (DENV) is considered… read more here.
Keywords: dengue virus; ligand based; based pharmacophore; structure based ... See more keywords
Ligand-based pharmacophore modeling and QSAR approach to identify potential dengue protease inhibitors
Sign Up to like & getrecommendations! Published in 2023 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2023.1106128
Abstract: The viral disease dengue is transmitted by the Aedes mosquito and is commonly seen to occur in the tropical and subtropical regions of the world. It is a growing public health concern. To date, other… read more here.
Keywords: protease; based pharmacophore; ligand based; dengue ... See more keywords
Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products.
Sign Up to like & getrecommendations! Published in 2021 at "Marine drugs"
DOI: 10.3390/md20010029
Abstract: BACKGROUND In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way to… read more here.
Keywords: marine natural; molecular docking; virtual screening; molecular dynamics ... See more keywords