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Virtual Screening and Elucidation of Putative Binding Mode for Small Molecule Antagonist of BCL2 BH4 Domain
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments
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Induced‐Fit Docking Approach Provides Insight into the Binding Mode and Mechanism of Action of HIV‐1 Integrase Inhibitors
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A hierarchical approach to all‐atom protein loop prediction
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Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
inferredcites →https://doi.org/10.1007/s10822-007-9133-zopenalex-snapshot
Epik: a software program for pK a prediction and protonation state generation for drug-like molecules
inferredcites →https://doi.org/10.1007/s10822-013-9644-8openalex-snapshot
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
inferredcites →https://doi.org/10.1007/s12551-017-0330-2openalex-snapshot
Normal mode analysis as a method to derive protein dynamics information from the Protein Data Bank
inferredcites →https://doi.org/10.1016/b978-0-12-803478-1.00005-4openalex-snapshot
Density Functional Theory (DFT) and Time Dependent DFT (TDDFT)
inferredcites →https://doi.org/10.1016/j.bbamcr.2008.10.015openalex-snapshot
Targeting Bcl-2 based on the interaction of its BH4 domain with the inositol 1,4,5-trisphosphate receptor
inferredcites →https://doi.org/10.1016/j.bbcan.2017.06.004openalex-snapshot
BCL2: A promising cancer therapeutic target
inferredcites →https://doi.org/10.1016/j.bmcl.2008.05.026openalex-snapshot
The effect of different electrostatic potentials on docking accuracy: A case study using DOCK5.4
inferredcites →https://doi.org/10.1016/j.bmcl.2013.06.094openalex-snapshot
QM-polarized ligand docking accurately predicts the trend in binding affinity of a series of arylmethylene quinuclidine-like derivatives at the α4β2 and α3β4 nicotinic acetylcholine receptors (nAChRs)
inferredcites →https://doi.org/10.1016/j.ccell.2015.04.010openalex-snapshot
Small-Molecule Bcl2 BH4 Antagonist for Lung Cancer Therapy
inferredcites →https://doi.org/10.1016/j.drudis.2015.11.008openalex-snapshot
BH4 domain of Bcl-2 as a novel target for cancer therapy
inferredcites →https://doi.org/10.1016/j.matpr.2016.11.025openalex-snapshot
Molecular geometry, NBO analysis, Hyperpolarizability and HOMO-LUMO energies of 2-azido-1-phenylethanone using Quantum chemical calculations
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Synthesis, structural, spectroscopic, anti-cancer and molecular docking studies on novel 2-[(Anthracene-9-ylmethylene)amino]-2-methylpropane-1,3-diol using XRD, FTIR, NMR, UV–Vis spectra and DFT
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SCUBIDOO: A Large yet Screenable and Easily Searchable Database of Computationally Created Chemical Compounds Optimized toward High Likelihood of Synthetic Tractability
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Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
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Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects
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Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring
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Reduced HOMO−LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic Hydrocarbons
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Asymmetric paralog evolution between the “cryptic” gene Bmp16 and its well-studied sister genes Bmp2 and Bmp4
inferredcites →https://doi.org/10.1038/s41598-019-51455-8openalex-snapshot
Rigorous sampling of docking poses unveils binding hypothesis for the halogenated ligands of L-type Amino acid Transporter 1 (LAT1)
inferredcites →https://doi.org/10.1056/nejmoa1504627openalex-snapshot
Nivolumab versus Docetaxel in Advanced Squamous-Cell Non–Small-Cell Lung Cancer
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Domain-selective small-molecule inhibitor of histone deacetylase 6 (HDAC6)-mediated tubulin deacetylation
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The BH4 domain of Bcl-2 inhibits ER calcium release and apoptosis by binding the regulatory and coupling domain of the IP3 receptor
inferredcites →https://doi.org/10.1074/jbc.274.29.20415openalex-snapshot
NH2-terminal BH4 Domain of Bcl-2 Is Functional for Heterodimerization with Bax and Inhibition of Apoptosis
inferredcites →https://doi.org/10.1080/07391102.2018.1491424openalex-snapshot
Molecular dynamics investigations of structural and functional changes in Bcl-2 induced by the novel antagonist BDA-366
inferredcites →https://doi.org/10.1080/07391102.2018.1495576openalex-snapshot
Pharmacophore modeling, multiple docking, and molecular dynamics studies on Wee1 kinase inhibitors
inferredcites →https://doi.org/10.1080/07391102.2020.1763199openalex-snapshot
In silico study the inhibition of angiotensin converting enzyme 2 receptor of COVID-19 by Ammoides verticillata components harvested from Western Algeria
inferredcites →https://doi.org/10.1080/07391102.2020.1765876openalex-snapshot
Repurposing of chloroquine and some clinically approved antiviral drugs as effective therapeutics to prevent cellular entry and replication of coronavirus
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iMODS: internal coordinates normal mode analysis server
inferredcites →https://doi.org/10.1107/s205252061700138xopenalex-snapshot
The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy
inferredcites →https://doi.org/10.1186/2008-2231-22-2openalex-snapshot
Novel 9-(alkylthio)-Acenaphtho[1,2-e]-1,2,4-triazine derivatives: synthesis, cytotoxic activity and molecular docking studies on B-cell lymphoma 2 (Bcl-2)
inferredcites →https://doi.org/10.1371/journal.pone.0044265openalex-snapshot
Depletion of HDAC6 Enhances Cisplatin-Induced DNA Damage and Apoptosis in Non-Small Cell Lung Cancer Cells
inferredcites →https://doi.org/10.2174/156802611794863544openalex-snapshot
Accounting for Induced-Fit Effects in Docking: What is Possible and What is Not?
inferredcites →https://doi.org/10.3390/molecules24183293openalex-snapshot
Normal Mode Analysis as a Routine Part of a Structural Investigation
inferredcites →https://doi.org/10.3978/j.issn.2218-6751.2015.06.05openalex-snapshot
New strategies in immunotherapy for non-small cell lung cancer.
inferredcites →https://doi.org/10.6314/jimt.2009.20(2).02openalex-snapshot
Bortezomib-induced Apoptosis in the Treatment of Non-small Cell Lung Cancer
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1016/j.bbcan.2022.188791openalex-snapshot
Modulation of Ca2+ signaling by antiapoptotic Bcl-2 versus Bcl-xL: From molecular mechanisms to relevance for cancer cell survival
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