Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents
about
Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitorsExploring the role of receptor flexibility in structure-based drug discoveryCrystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug DesignSnapshot of the equilibrium dynamics of a drug bound to HIV-1 reverse transcriptaseExtension into the entrance channel of HIV-1 reverse transcriptase—Crystallography and enhanced solubilityPicomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl GroupStructure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse TranscriptaseComputational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptorsMetal Ion Modeling Using Classical MechanicsBeyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties.Investigating the mutation resistance of nonnucleoside inhibitors of HIV-RT using multiple microsecond atomistic simulations.Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force fieldAnti-HIV drug development through computational methods.The future of molecular dynamics simulations in drug discovery.Picomolar Inhibitors of HIV-1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl EthersMolecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design.Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery.Structure-based evaluation of non-nucleoside inhibitors with improved potency and solubility that target HIV reverse transcriptase variants.Discovery of dimeric inhibitors by extension into the entrance channel of HIV-1 reverse transcriptaseMethyl effects on protein-ligand bindingA high-content screening platform with fluorescent chemical probes for the discovery of first-in-class therapeutics.Potent Inhibitors Active against HIV Reverse Transcriptase with K101P, a Mutation Conferring Rilpivirine Resistance.Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptaseTreatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents.Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency.Optimization of diarylazines as anti-HIV agents with dramatically enhanced solubility.Enhanced Monte Carlo Sampling through Replica Exchange with Solute TemperingDiscovery of novel inhibitors of HIV-1 reverse transcriptase through virtual screening of experimental and theoretical ensembles.A theoretical view of protein dynamics.Novel HIV-1 non-nucleoside reverse transcriptase inhibitors: a patent review (2011-2014).Structure-enhanced methods in the development of non-nucleoside inhibitors targeting HIV reverse transcriptase variants.Computer-aided discovery of anti-HIV agents.Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection.Design, synthesis, and biological evaluation of novel trifluoromethyl indoles as potent HIV-1 NNRTIs with an improved drug resistance profile.Novel fused pyrimidine and isoquinoline derivatives as potent HIV-1 NNRTIs: a patent evaluation of WO2016105532A1, WO2016105534A1 and WO2016105564A1.Using docking and alchemical free energy approach to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesis.Double Variational Binding--(SMILES) Conformational Analysis by Docking Mechanisms for Anti-HIV Pyrimidine Ligands.Distinguishing binders from false positives by free energy calculations: fragment screening against the flap site of HIV proteaseDrug-protein interactions: Mechanisms of potency.A systematic analysis of atomic protein-ligand interactions in the PDB.
P2860
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P2860
Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Computationally-guided optimiz ...... hers as potent anti-HIV agents
@ast
Computationally-guided optimiz ...... hers as potent anti-HIV agents
@en
type
label
Computationally-guided optimiz ...... hers as potent anti-HIV agents
@ast
Computationally-guided optimiz ...... hers as potent anti-HIV agents
@en
prefLabel
Computationally-guided optimiz ...... hers as potent anti-HIV agents
@ast
Computationally-guided optimiz ...... hers as potent anti-HIV agents
@en
P2093
P2860
P356
P1476
Computationally-guided optimiz ...... hers as potent anti-HIV agents
@en
P2093
Karen S Anderson
Krasimir A Spasov
Mariela Bollini
Ricardo Gallardo-Macias
Robert A Domaoal
Vinay V Thakur
P2860
P304
P356
10.1021/JM201134M
P407
P577
2011-11-29T00:00:00Z