記事
Machine <scp>learning‐guided</scp> design of potent darunavir analogs targeting <scp>HIV</scp>‐1 proteases: A computational approach for antiretroviral drug discovery
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すぐに読む
CiNii Research
Machine <scp>learning‐guided</scp> design of potent darunavir analogs targeting <scp>HIV</scp>‐1 proteases: A computational approach for antiretroviral drug discovery
- 資料種別
- 記事
- 著者
- Hathaichanok Chuntakarukほか
- 出版者
- Wiley
- 出版年
- 2024-01-04
- 資料形態
- デジタル
- 掲載誌名
- Journal of Computational Chemistry 45 13
- 掲載ページ
- p.953-968
資料詳細
要約等：
- <jats:title>Abstract</jats:title><jats:p>In the pursuit of novel antiretroviral therapies for human immunodeficiency virus type‐1 (HIV‐1) proteases (P...
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デジタル
- 資料種別
- 記事
- 著者標目
- 出版年月日等
- 2024-01-04
- 出版年（W3CDTF）
- 2024-01-04
- タイトル（掲載誌）
- Journal of Computational Chemistry
- 巻号年月日等（掲載誌）
- 45 13
- 掲載巻
- 45
- 掲載号
- 13
- 掲載ページ
- 953-968
- 掲載年月日（W3CDTF）
- 2024-01-04
- ISSN（掲載誌）
- 01928651
- 出版事項（掲載誌）
- Wiley
- 対象利用者
- 一般
- DOI
- 10.1002/jcc.27298
- 作成日（W3CDTF）
- 2024-01-04
- オンライン閲覧公開範囲
- インターネット公開
- 著作権情報
- http://onlinelibrary.wiley.com/termsAndConditions#vor
- 参照
- FMO-guided design of darunavir analogs as HIV-1 protease inhibitors
- 参照
- A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potencyThe Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance PathwaysDeep Learning for Drug Design: an Artificial Intelligence Paradigm for Drug Discovery in the Big Data EraP1 and P1′ para-fluoro phenyl groups show enhanced binding and favorable predicted pharmacological properties: Structure-based virtual screening of extended lopinavir analogs against multi-drug resistant HIV-1 proteaseCurling of Flap Tips in HIV-1 Protease as a Mechanism for Substrate Entry and Tolerance of Drug ResistanceDrug Discovery Maps, a Machine Learning Model That Visualizes and Predicts Kinome–Inhibitor Interaction LandscapesEffects of drug-resistant mutations on the dynamic properties of HIV-1 protease and inhibition by Amprenavir and DarunavirA Structural Basis for the Acute Effects of HIV Protease Inhibitors on GLUT4 Intrinsic ActivityApproaches to the Design of Effective HIV-1 Protease InhibitorsDarunavir: A New HIV-1 Protease Inhibitor for the Treatment of HIV InfectionEnhancing Protein Backbone Binding—A Fruitful Concept for Combating Drug‐Resistant HIVUCSF Chimera—A visualization system for exploratory research and analysisPeptidomimetic Therapeutic Agents Targeting the Protease Enzyme of the Human Immunodeficiency Virus and Hepatitis C VirusArtificial intelligence to deep learning: machine intelligence approach for drug discoveryStructural Evidence for Effectiveness of Darunavir and Two Related Antiviral Inhibitors against HIV-2 ProteaseHIV protease inhibitors Nelfinavir and Lopinavir/Ritonavir markedly improve lung pathology in SARS-CoV-2-infected Syrian hamsters despite lack of an antiviral effectInterdependence of Inhibitor Recognition in HIV-1 ProteaseMultiple Molecular Dynamics Simulations and Free-Energy Predictions Uncover the Susceptibility of Variants of HIV-1 Protease against Inhibitors Darunavir and KNI-1657The L76V Drug Resistance Mutation Decreases the Dimer Stability and Rate of Autoprocessing of HIV-1 Protease by Reducing Internal Hydrophobic ContactsCharacterizing early drug resistance-related events using geometric ensembles from HIV protease dynamicsPrivileged substructures for anti-sickling activity <i>via</i> cheminformatic analysisImpact of HIV Drug Resistance on HIV/AIDS-Associated Mortality, New Infections, and Antiretroviral Therapy Program Costs in Sub–Saharan AfricaCrystal Structure of Lysine Sulfonamide Inhibitor Reveals the Displacement of the Conserved Flap Water Molecule in Human Immunodeficiency Virus Type 1 ProteaseEvaluating the Substrate-Envelope Hypothesis: Structural Analysis of Novel HIV-1 Protease Inhibitors Designed To Be Robust against Drug ResistanceStructure-Based Design of Potent HIV-1 Protease Inhibitors with Modified P1-Biphenyl Ligands: Synthesis, Biological Evaluation, and Enzyme–Inhibitor X-ray Structural StudiesGRL-09510, a Unique P2-Crown-Tetrahydrofuranylurethane -Containing HIV-1 Protease Inhibitor, Maintains Its Favorable Antiviral Activity against Highly-Drug-Resistant HIV-1 Variants in vitroUnique Flap Conformation in an HIV-1 Protease with High-Level Darunavir ResistanceExtended-Connectivity FingerprintsOral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical CandidatesRandom Forests—Random FeaturesStructural and Thermodynamic Basis of Amprenavir/Darunavir and Atazanavir Resistance in HIV-1 Protease with Mutations at Residue 50Recent Progress in the Development of HIV-1 Protease Inhibitors for the Treatment of HIV/AIDSExploring Chemical Space for Drug Discovery Using the Chemical Universe DatabaseConsistent Prediction of Mutation Effect on Drug Binding in HIV-1 Protease Using Alchemical CalculationsAn open source chemical structure curation pipeline using RDKitDiscovery of Dual FGFR4 and EGFR Inhibitors by Machine Learning and Biological EvaluationStructural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 ProteasePredicting Isoform-Selective Carbonic Anhydrase Inhibitors via Machine Learning and Rationalizing Structural Features Important for SelectivityDrug Resistance Conferred by Mutations Outside the Active Site through Alterations in the Dynamic and Structural Ensemble of HIV-1 ProteasePrediction and molecular field view of drug resistance in HIV-1 protease mutants6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(3-phenylpropoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dioneRapid structural fluctuations of the free HIV protease flaps in solution: Relationship to crystal structures and comparison with predictions of dynamics calculationsQuantitative Structure Activity/Pharmacokinetics Relationship Studies of HIV-1 Protease Inhibitors Using Three Modelling MethodsThe anti-HIV potential of imidazole, oxazole and thiazole hybrids: A mini-reviewSubstrate Envelope-Designed Potent HIV-1 Protease Inhibitors to Avoid Drug ResistanceExplainable Machine Learning for Property Predictions in Compound OptimizationStructure-Based Design of Nonpeptidic HIV Protease Inhibitors: The Sulfonamide-Substituted CyclooctylpyranonesMechanism of Substrate Recognition by Drug-Resistant Human Immunodeficiency Virus Type 1 Protease Variants Revealed by a Novel Structural IntermediateAssisting Multitargeted Ligand Affinity Prediction of Receptor Tyrosine Kinases Associated Nonsmall Cell Lung Cancer Treatment with Multitasking Principal Neighborhood AggregationHIV Protease: Historical Perspective and Current ResearchExploring the chemical space of influenza neuraminidase inhibitorsChEMBL: a large-scale bioactivity database for drug discoveryPDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulationsHIV-1 Protease: Structural Perspectives on Drug ResistanceiGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysisKinetic Characterization and Cross-Resistance Patterns Of HIV-1 Protease Mutants Selected under Drug PressureMoleculeNet: a benchmark for molecular machine learningCleavage of HIV-1<i>gag</i>Polyprotein Synthesized In Vitro: Sequential Cleavage by the Viral ProteaseThe HIVdb System for HIV-1 Genotypic Resistance InterpretationUltra-high Resolution Crystal Structure of HIV-1 Protease Mutant Reveals Two Binding Sites for Clinical Inhibitor TMC114Drug Resistance Mutations Alter Dynamics of Inhibitor-Bound HIV-1 ProteaseThe Role of Protease Inhibitors in the Pathogenesis of HIV-Associated Lipodystrophy: Cellular Mechanisms and Clinical ImplicationsHIV‐1 protease molecular dynamics of a wild‐type and of the V82F/I84V mutant: Possible contributions to drug resistance and a potential new target site for drugsPotent HIV protease inhibitors incorporating high-affinity P2-ligands and (R)-(hydroxyethylamino)sulfonamide isostereDevelopment and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. CohenThe Impact of Individual Human Immunodeficiency Virus Type 1 Protease Mutations on Drug Susceptibility Is Highly Influenced by Complex Interactions with the Background Protease SequenceEffect of Flap Mutations on Structure of HIV-1 Protease and Inhibition by Saquinavir and DarunavirCH–π hydrogen bonds in biological macromoleculesHIV-1 protease flaps spontaneously open and reclose in molecular dynamics simulationsHigh Resolution Crystal Structures of HIV-1 Protease with a Potent Non-peptide Inhibitor (UIC-94017) Active Against Multi-drug-resistant Clinical StrainsMolecular Characterization of Clinical Isolates of Human Immunodeficiency Virus Resistant to the Protease Inhibitor DarunavirBis‐Tetrahydrofuran: a Privileged Ligand for Darunavir and a New Generation of HIV Protease Inhibitors That Combat Drug ResistanceAutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreadingNovel <i>bis</i> -Tetrahydrofuranylurethane-Containing Nonpeptidic Protease Inhibitor (PI) UIC-94017 (TMC114) with Potent Activity against Multi-PI-Resistant Human Immunodeficiency Virus In VitroVisualizing samples with box plotsContribution of the 80s loop of HIV-1 protease to the multidrug-resistance mechanism: crystallographic study of MDR769 HIV-1 protease variants
- 参照（URI）
- 連携機関・データベース
- 国立情報学研究所 : CiNii Research
- 提供元機関・データベース
- Crossref科学研究費助成事業データベースCrossref