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Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors.


Discovery of Novel DPP-IV Inhibitors as Potential Candidates for the Treatment of Type 2 Diabetes Mellitus Predicted by 3D QSAR Pharmacophore Models, Molecular Docking and De Novo Evolution

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In silico and in vitro identification of candidate SIRT1 activators from Indonesian medicinal plants compounds database


An insight into selective and potent inhibition of histone deacetylase 8 through induced-fit docking, pharmacophore modeling and QSAR studies

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3D QSAR pharmacophore-based virtual screening for the identification of potential inhibitors of tyrosinase


Synthesis, biological evaluation and 3D-QSAR studies of 1,2,4-triazole-5-substituted carboxylic acid bioisosteres as uric acid transporter 1 (URAT1) inhibitors for the treatment of hyperuricemia associated with gout.


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Pharmacophore Models sentence examples within Feature Pharmacophore Models



Structure based identification of novel inhibitors against ATP synthase of Mycobacterium tuberculosis: A combined in silico and in vitro study.


Multicomplex-based pharmacophore modeling in conjunction with multi-target docking and molecular dynamics simulations for the identification of PfDHFR inhibitors

Pharmacophore Models sentence examples within Generate Pharmacophore Models



Identification of small-molecule urea derivatives as novel NAMPT inhibitors via pharmacophore-based virtual screening.


Identification of some novel pyrazolo[1,5-a]pyrimidine derivatives as InhA inhibitors through pharmacophore-based virtual screening and molecular docking

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Discovery of Novel Irreversible HER2 Inhibitors for Breast Cancer Treatment


Identification of selective MMP-9 inhibitors through multiple e-pharmacophore, ligand-based pharmacophore, molecular docking, and density functional theory approaches


Pharmacophore Modelling and Screening: Concepts, Recent Developments and Applications in Rational Drug Design



Identification of human tau-tubulin kinase 1 inhibitors: an integrated e-pharmacophore-based virtual screening and molecular dynamics simulation



Revised Pharmacophore Model for 5-HT2A Receptor Antagonists Derived from the Atypical Antipsychotic Agent Risperidone.



[Anti-platelet aggregation mechanism of Xixian Tongshuan Preparation based on molecular simulation methods].



Targeting the Side-Chain Convergence of Hydrophobic α-Helical Hot Spots to Design Small-Molecule Mimetics: Key Binding Features for i, i + 3 and i + 7.



In Silico Characterization of Structural Distinctions between Isoforms of Human and Mouse Sphingosine Kinases for Accelerating Drug Discovery



Examining the stability of binding modes of the co-crystallized inhibitors of human HDAC8 by molecular dynamics simulation



Structure-based Predictions for Molecular Initiating Events



Rat Organic Cation Transporter 1 Contains Three Binding Sites for Substrate 1-Methyl-4-phenylpyridinium per Monomer



Fingerprints and Pharmacophores



Structure‐based pharmacophore models to probe anticancer activity of inhibitors of protein kinase B‐beta (PKB β)



Neonicotinoids activity against Cowpea aphids by computational estimation



Pharmacophore-Based Virtual Screening and Molecular Docking Studies to Identify Selective Inhibitors of Phosphodiesterase 4B



Steroid sulfatase inhibiting lanostane triterpenes - Structure activity relationship and in silico insights.



Pharmacophore model of immunocheckpoint protein PD-L1 by cosolvent molecular dynamics simulations.



Virtual Screening Using Pharmacophore Models Retrieved from Molecular Dynamic Simulations



[Identifying Inhibitors of USP7-HDM2 Protein-Protein Interaction (PPI) by the in Silico Fragment-mapping Method].



Identification of potential leukocyte antigen-related protein (PTP-LAR) inhibitors through 3D QSAR pharmacophore-based virtual screening and molecular dynamics simulation



Modifications on C6 and C7 Positions of 3-Phenylquinolone Efflux Pump Inhibitors Led to Potent and Safe Antimycobacterial Treatment Adjuvants.



Discovery of Novel Acetylcholinesterase Inhibitors as Potential Candidates for the Treatment of Alzheimer’s Disease



Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition



Comparison of orexin 1 and orexin 2 ligand binding modes using X-ray crystallography and computational analysis.



Virtual Screening with a Structure-Based Pharmacophore Model to Identify Small-Molecule Inhibitors of CARM1



Dual-targeted hit identification using pharmacophore screening



Xenobiotics interfering with corticosteroid action : from adrenal steroid synthesis to peripheral receptor activity



Conservation and Relevance of Pharmacophore Point Types



Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models.



Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study



Expansion of the scaffold diversity for the development of highly selective butyrylcholinesterase (BChE) inhibitors: Discovery of new hits through the pharmacophore model generation, virtual screening and molecular dynamics simulation.



Determination of comprehensive in silico determinants as a strategy for identification of novel PI3Kα inhibitors



The Pharmacophore Concept and Its Applications in Computer-Aided Drug Design.



An integrated computational approach to identify GC minor groove binders using various molecular docking scoring functions, dynamics simulations and binding free energy calculations


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Pharmacophore Models 약전 모델


Pharmacophore Models 약전 모델
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