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Development of Novel 3D-QSAR Combination Approach for Screening and Optimizing B-Raf Inhibitors in silico

https://doi.org/10.1021/ci100351s
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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CHARMM : A program for macromolecular energy, minimization, and dynamics calculations
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Automated chemical hypothesis generation and database searching with Catalyst®
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3D-QSAR studies on fluoropyrrolidine amides as dipeptidyl peptidase IV inhibitors by CoMFA and CoMSIA
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Molecular modeling study on chemically diverse series of cyclooxygenase-2 selective inhibitors: generation of predictive pharmacophore model using Catalyst
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Molecular docking and 3D-QSAR studies on β-phenylalanine derivatives as dipeptidyl peptidase IV inhibitors
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Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitors
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Development of predictive pharmacophore model for in silico screening, and 3D QSAR CoMFA and CoMSIA studies for lead optimization, for designing of potent tumor necrosis factor alpha converting enzyme inhibitors
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Targeting the RAF–MEK–ERK pathway in cancer therapy
inferredcites →https://doi.org/10.1016/j.ccr.2004.09.022openalex-snapshot
Guilty as charged
inferredcites →https://doi.org/10.1016/j.ejmech.2008.12.008openalex-snapshot
3D-QSAR studies of HDACs inhibitors using pharmacophore-based alignment
inferredcites →https://doi.org/10.1016/j.ejmech.2009.02.031openalex-snapshot
Knowledge based identification of MAO-B selective inhibitors using pharmacophore and structure based virtual screening models
inferredcites →https://doi.org/10.1016/j.ejmech.2009.09.013openalex-snapshot
Three dimensional pharmacophore modelling for c-Kit receptor tyrosine kinase inhibitors
inferredcites →https://doi.org/10.1016/j.ejmech.2010.01.011openalex-snapshot
CoMFA and CoMSIA studies on HIV-1 attachment inhibitors
inferredcites →https://doi.org/10.1016/j.jmgm.2009.04.006openalex-snapshot
Pharmacophore and docking-based combined in-silico study of KDR inhibitors
inferredcites →https://doi.org/10.1016/j.jmgm.2010.04.008openalex-snapshot
IKK-β inhibitors: An analysis of drug–receptor interaction by using Molecular Docking and Pharmacophore 3D-QSAR approaches
inferredcites →https://doi.org/10.1016/s0304-419x(03)00016-7openalex-snapshot
Raf proteins and cancer: B-Raf is identified as a mutational target
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383 POSTER A phase 1 study of XL281, a potent and selective inhibitor of RAF kinases, administered orally to patients (pts) with advanced solid tumors
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Virtual Screening Studies to Design Potent CDK2-Cyclin A Inhibitors
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Pharmacophore Modeling, Quantitative Structure−Activity Relationship Analysis, and Shape-Complemented in Silico Screening Allow Access to Novel Influenza Neuraminidase Inhibitors
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Consensus Superiority of the Pharmacophore-Based Alignment, Over Maximum Common Substructure (MCS): 3D-QSAR Studies on Carbamates as Acetylcholinesterase Inhibitors
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/jm00050a010openalex-snapshot
Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity
inferredcites →https://doi.org/10.1021/jm800718kopenalex-snapshot
Combining Ligand-Based Pharmacophore Modeling, Quantitative Structure−Activity Relationship Analysis and in Silico Screening for the Discovery of New Potent Hormone Sensitive Lipase Inhibitors
inferredcites →https://doi.org/10.1021/jm801044gopenalex-snapshot
Discovery of Novel CB 2 Receptor Ligands by a Pharmacophore-Based Virtual Screening Workflow
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Derivation of Pharmacophore and CoMFA Models for Leukotriene D4 Receptor Antagonists of the Quinolinyl(bridged)aryl Series
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B-RAF is a therapeutic target in melanoma
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Targeting the Raf-MEK-ERK mitogen-activated protein kinase cascade for the treatment of cancer
inferredcites →https://doi.org/10.1093/nar/gkl999openalex-snapshot
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
inferredcites →https://doi.org/10.1111/j.1747-0285.2008.00667.xopenalex-snapshot
Virtual Screening of Cathepsin K Inhibitors Using Docking and Pharmacophore Models
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00926.xopenalex-snapshot
3D‐QSAR studies of arylcarboxamides with inhibitory activity on InhA using pharmacophore‐based alignment
inferredcites →https://doi.org/10.1158/0008-5472.can-10-0646openalex-snapshot
RG7204 (PLX4032), a Selective BRAFV600E Inhibitor, Displays Potent Antitumor Activity in Preclinical Melanoma Models
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Incidence of the V600K mutation among melanoma patients with BRAF mutations, and potential therapeutic response to the specific BRAF inhibitor PLX4032

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Unpacking the Pathogen Box—An Open Source Tool for Fighting Neglected Tropical Disease
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_54openalex-snapshot
Recent Developments in 3D QSAR and Molecular Docking Studies of Organic and Nanostructures
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_54-1openalex-snapshot
Recent Developments in 3D QSAR and Molecular Docking Studies of Organic and Nanostructures
inferred← citeshttps://doi.org/10.1007/s00044-013-0633-1openalex-snapshot
3D-QSAR study on 2,3-dihydroimidazo[4,5]-pyridin-2-one derivatives with a meta substitution pattern as V600EBRAF inhibitors
inferred← citeshttps://doi.org/10.1007/s11030-012-9395-9openalex-snapshot
A combined 3D-QSAR and molecular docking strategy to understand the binding mechanism of V600EB-RAF inhibitors
inferred← citeshttps://doi.org/10.1016/b978-0-12-391500-9.00005-xopenalex-snapshot
Recent Progress in Juvenile Hormone Analogs (JHA) Research
inferred← citeshttps://doi.org/10.1016/j.bcp.2017.02.022openalex-snapshot
Identification of novel B-RafV600E inhibitors employing FBDD strategy
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.06.003openalex-snapshot
Pharmacophore modeling and virtual screening to identify potential RET kinase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bpc.2024.107179openalex-snapshot
Insights into the structure-activity relationship of pyrimidine-sulfonamide analogues for targeting BRAF V600E protein
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.11.018openalex-snapshot
Recent progress in the identification of BRAF inhibitors as anti-cancer agents
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124705openalex-snapshot
Exploring the chemical space of BRAF Inhibitors: A cheminformatic and Machine learning analysis
inferred← citeshttps://doi.org/10.1016/j.virol.2013.08.012openalex-snapshot
Evolutionarily conserved residues at an oligomerization interface of the influenza A virus neuraminidase are essential for viral survival
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00551openalex-snapshot
Discovery of Novel Phosphodiesterase-2A Inhibitors by Structure-Based Virtual Screening, Structural Optimization, and Bioassay
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.9b00447openalex-snapshot
Discovery of Novel Neuraminidase Inhibitors by Structure-Based Virtual Screening, Structural Optimization, and Bioassay
inferred← citeshttps://doi.org/10.1021/acsomega.3c01641openalex-snapshot
StackBRAF: A Large-Scale Stacking Ensemble Learning for BRAF Affinity Prediction
inferred← citeshttps://doi.org/10.1021/ci400063sopenalex-snapshot
Identification of Novel Phosphodiesterase-4D Inhibitors Prescreened by Molecular Dynamics-Augmented Modeling and Validated by Bioassay
inferred← citeshttps://doi.org/10.1038/s41598-017-11302-0openalex-snapshot
New compounds identified through in silico approaches reduce the α-synuclein expression by inhibiting prolyl oligopeptidase in vitro
inferred← citeshttps://doi.org/10.1039/c4mb00389fopenalex-snapshot
Molecular dynamics-based discovery of novel phosphodiesterase-9A inhibitors with non-pyrazolopyrimidinone scaffolds
inferred← citeshttps://doi.org/10.1111/cbdd.12276openalex-snapshot
Insight into the Structural Features of Pyrazolopyrimidine‐ and Pyrazolopyridine‐based B‐RafV600E Kinase Inhibitors by Computational Explorations
inferred← citeshttps://doi.org/10.1371/journal.pone.0087960openalex-snapshot
Development of a Human Dihydroorotate Dehydrogenase (hDHODH) Pharma-Similarity Index Approach with Scaffold-Hopping Strategy for the Design of Novel Potential Inhibitors
inferred← citeshttps://doi.org/10.2174/1570180820666230822094954openalex-snapshot
Potent Small Molecules Inhibitors Discovery through Ligand-based Modelling for Effective Treatment of Parkinson’s Disease
inferred← citeshttps://doi.org/10.2174/1573409911666150702100245openalex-snapshot
Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations
inferred← citeshttps://doi.org/10.2174/9789815179934123010005openalex-snapshot
Pharmacophore Mapping: An Important Tool in Modern Drug Design and Discovery
inferred← citeshttps://doi.org/10.3390/ijms160613407openalex-snapshot
Combinatorial Pharmacophore-Based 3D-QSAR Analysis and Virtual Screening of FGFR1 Inhibitors
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