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Virtual Drug Screen Schema Based on Multiview Similarity Integration and Ranking Aggregation
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV‐Protease Inhibitors
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Integrating Structure‐ and Ligand‐Based Virtual Screening: Comparison of Individual, Parallel, and Fused Molecular Docking and Similarity Search Calculations on Multiple Targets
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Toward a universal inhibitor of retroviral proteases: Comparative analysis of the interactions of LP‐130 complexed with proteases from HIV‐1, FIV, and EIAV
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Principles of docking: An overview of search algorithms and a guide to scoring functions
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Focused library design in GPCR projects on the example of 5‐HT2c agonists: Comparison of structure‐based virtual screening with ligand‐based search methods
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Model quality assessment using distance constraints from alignments
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Genetic algorithms with multi-parent recombination
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Anti-SARS drug screening by molecular docking
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Discovery and development of heat shock protein 90 inhibitors
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The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors
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Structure-based discovery of a new class of Hsp90 inhibitors
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SelSA, selenium analogs of SAHA as potent histone deacetylase inhibitors
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Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol
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Functional Characterization of the Biosynthesis of Radicicol, an Hsp90 Inhibitor Resorcylic Acid Lactone from Chaetomium chiversii
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Integrating molecular design resources within modern drug discovery research: the Roche experience
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Virtual ligand screening: strategies, perspectives and limitations
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Similarity-based virtual screening using 2D fingerprints
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Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
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Finding common genes in multiple cancer types through meta–analysis of microarray experiments: A rank aggregation approach
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Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases
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Comparative analysis of the X-ray structures of HIV-1 and HIV-2 proteases in complex with CGP 53820, a novel pseudosymmetric inhibitor
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Why do we need so many chemical similarity search methods?
inferredcites →https://doi.org/10.1016/s1359-6446(97)01163-xopenalex-snapshot
Virtual screening—an overview
inferredcites →https://doi.org/10.1016/s1365-6937(08)70151-5openalex-snapshot
Seprotech Systems Inc, Canada
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Vorinostat, a histone deacetylase inhibitor, combined with pelvic palliative radiotherapy for gastrointestinal carcinoma: the Pelvic Radiation and Vorinostat (PRAVO) phase 1 study
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Inhibition of human immunodeficiency virus-1 protease by a C2-symmetric phosphinate. Synthesis and crystallographic analysis
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Hydroxyethylene isostere inhibitors of human immunodeficiency virus-1 protease: structure-activity analysis using enzyme kinetics, x-ray crystallography, and infected T-cell assays
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An Orally Bioavailable HIV-1 Protease Inhibitor Containing an Imidazole-Derived Peptide Bond Replacement: Crystallographic and Pharmacokinetic Analysis
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Analysis of HIV-1 CRF_01 A/E Protease Inhibitor Resistance: Structural Determinants for Maintaining Sensitivity and Developing Resistance to Atazanavir
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Crystal Structures of Complexes of a Peptidic Inhibitor with Wild-Type and Two Mutant HIV-1 Proteases,
inferredcites →https://doi.org/10.1021/ci025584yopenalex-snapshot
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
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A Novel Search Engine for Virtual Screening of Very Large Databases
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Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods
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Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring
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Crystal structure of HIV-1 protease in complex with VX-478, a potent and orally bioavailable inhibitor of the enzyme
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A Check on Rational Drug Design: Crystal Structure of a Complex of Human Immunodeficiency Virus Type 1 Protease with a Novel .gamma.-Turn Mimetic Inhibitor
inferredcites →https://doi.org/10.1021/jm050355zopenalex-snapshot
Novel, Potent Small-Molecule Inhibitors of the Molecular Chaperone Hsp90 Discovered through Structure-Based Design
inferredcites →https://doi.org/10.1021/jm7012425openalex-snapshot
Discovery of Novel Agonists and Antagonists of the Free Fatty Acid Receptor 1 (FFAR1) Using Virtual Screening
inferredcites →https://doi.org/10.1021/jm960441mopenalex-snapshot
Structure-Based Design of Nonpeptidic HIV Protease Inhibitors: The Sulfonamide-Substituted Cyclooctylpyranones
inferredcites →https://doi.org/10.1021/jm960588dopenalex-snapshot
Unexpected Binding Mode of a Cyclic Sulfamide HIV-1 Protease Inhibitor
inferredcites →https://doi.org/10.1021/jm970524iopenalex-snapshot
Nonpeptide Cyclic Cyanoguanidines as HIV-1 Protease Inhibitors: Synthesis, Structure−Activity Relationships, and X-ray Crystal Structure Studies
inferredcites →https://doi.org/10.1021/pr9005525openalex-snapshot
Kolmogorov−Smirnov Scores and Intrinsic Mass Tolerances for Peptide Mass Fingerprinting
inferredcites →https://doi.org/10.1023/a:1026146524737openalex-snapshot
A Novel Histone Deacetylase Inhibitor, Scriptaid, Enhances Expression of Functional Estrogen Receptor α (ER) in ER negative human breast cancer cells in combination with 5-aza 2′-deoxycytidine
inferredcites →https://doi.org/10.1038/nature03197openalex-snapshot
Virtual screening of chemical libraries
inferredcites →https://doi.org/10.1038/nrd1549openalex-snapshot
Docking and scoring in virtual screening for drug discovery: methods and applications
inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
inferredcites →https://doi.org/10.1039/9781847558879openalex-snapshot
Chemoinformatics Approaches to Virtual Screening
inferredcites →https://doi.org/10.1073/pnas.0510580103openalex-snapshot
Structure-based inhibitor design of AccD5, an essential acyl-CoA carboxylase carboxyltransferase domain of Mycobacterium tuberculosis
inferredcites →https://doi.org/10.1073/pnas.92.7.2484openalex-snapshot
ABT-538 is a potent inhibitor of human immunodeficiency virus protease and has high oral bioavailability in humans.
inferredcites →https://doi.org/10.1074/jbc.273.20.12325openalex-snapshot
Molecular Recognition of Cyclic Urea HIV-1 Protease Inhibitors
inferredcites →https://doi.org/10.1089/152308603768295212openalex-snapshot
HIF-1 in Cell Cycle Regulation, Apoptosis, and Tumor Progression
inferredcites →https://doi.org/10.1093/bioinformatics/btm158openalex-snapshot
Weighted rank aggregation of cluster validation measures: a Monte Carlo cross-entropy approach
inferredcites →https://doi.org/10.1111/j.1541-0420.2008.01044.xopenalex-snapshot
Integration of Ranked Lists via Cross Entropy Monte Carlo with Applications to mRNA and microRNA Studies
inferredcites →https://doi.org/10.1111/j.1747-0285.2010.01007.xopenalex-snapshot
Computational Methodologies for Compound Database Searching that Utilize Experimental Protein–Ligand Interaction Information
inferredcites →https://doi.org/10.1124/jpet.103.055541openalex-snapshot
Identification of Novel Isoform-Selective Inhibitors within Class I Histone Deacetylases
inferredcites →https://doi.org/10.1126/science.1132939openalex-snapshot
The Connectivity Map: Using Gene-Expression Signatures to Connect Small Molecules, Genes, and Disease
inferredcites →https://doi.org/10.1128/aac.48.3.867-872.2004openalex-snapshot
Geldanamycin, a Ligand of Heat Shock Protein 90, Inhibits the Replication of Herpes Simplex Virus Type 1 In Vitro
inferredcites →https://doi.org/10.1137/1.9781611972788.74openalex-snapshot
A General Model for Multiple View Unsupervised Learning
inferredcites →https://doi.org/10.1145/582415.582418openalex-snapshot
Cumulated gain-based evaluation of IR techniques
inferredcites →https://doi.org/10.1186/1423-0127-17-30openalex-snapshot
Hsp90 inhibitor 17-allylamino-17-demethoxygeldanamycin inhibits the proliferation of ARPE-19 cells
inferredcites →https://doi.org/10.1186/1471-2105-10-62openalex-snapshot
RankAggreg, an R package for weighted rank aggregation
inferredcites →https://doi.org/10.1186/1471-2105-10-88openalex-snapshot
Analyses of domains and domain fusions in human proto-oncogenes
inferredcites →https://doi.org/10.1200/jco.2009.25.0415openalex-snapshot
Phase I Pharmacokinetic and Pharmacodynamic Study of 17-dimethylaminoethylamino-17-demethoxygeldanamycin, an Inhibitor of Heat-Shock Protein 90, in Patients With Advanced Solid Tumors
inferredcites →https://doi.org/10.2174/0929867043365099openalex-snapshot
Trichostatin A - like Hydroxamate Histone Deacetylase Inhibitors as Therapeutic Agents: Toxicological Point of View
inferredcites →https://doi.org/10.2174/1381612053507549openalex-snapshot
New Methodologies for Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.3390/ijms12053250openalex-snapshot
Novel Natural Inhibitors of CYP1A2 Identified by in Silico and in Vitro Screening
inferredcites →https://doi.org/10.7164/antibiotics.28.727openalex-snapshot
Rapamycin (AY-22,989), a new antifungal antibiotic. II. Fermentation, isolation and characterization.
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FK-506, a novel immunosuppressant isolated from a Streptomyces. I. Fermentation, isolation, and physico-chemical and biological characteristics.
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Binding Mechanism of Inhibitors to CDK5/p25 Complex: Free Energy Calculation and Ranking Aggregation Analysis
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Study on human GPCR–inhibitor interactions by proteochemometric modeling
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Multi-stage virtual screening of natural products against p38α mitogen-activated protein kinase: predictive modeling by machine learning, docking study and molecular dynamics simulation
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Hierarchical virtual screening approaches in small molecule drug discovery
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Integrating Ligand-Based and Protein-Centric Virtual Screening of Kinase Inhibitors Using Ensembles of Multiple Protein Kinase Genes and Conformations
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The recent progress in proteochemometric modelling: focusing on target descriptors, cross-term descriptors and application scope
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Development of Putative Isospecific Inhibitors for HDAC6 using Random Forest, QM-Polarized docking, Induced-fit docking, and Quantum mechanics
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Potassium Channels: Structures, Diseases, and Modulators
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Investigating Multiview and Multitask Learning Frameworks for Predicting Drug-Disease Associations
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Screening Ingredients from Herbs against Pregnane X Receptor in the Study of Inductive Herb-Drug Interactions: Combining Pharmacophore and Docking-Based Rank Aggregation
inferred← citeshttps://doi.org/10.1186/1471-2105-13-212openalex-snapshot
Screening of selective histone deacetylase inhibitors by proteochemometric modeling
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Proteochemometric Modeling of the Bioactivity Spectra of HIV-1 Protease Inhibitors by Introducing Protein-Ligand Interaction Fingerprint
inferred← citeshttps://doi.org/10.1371/journal.pone.0051131openalex-snapshot
Systematic Analysis of the Gene Expression in the Livers of Nonalcoholic Steatohepatitis: Implications on Potential Biomarkers and Molecular Pathological Mechanism
inferred← citeshttps://doi.org/10.3390/ijms13078752openalex-snapshot
Comparison of Different Ranking Methods in Protein-Ligand Binding Site Prediction
inferred← citeshttps://doi.org/10.4155/9781909453012openalex-snapshot
In Silico Drug Discovery and Design
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Integrating structure-and ligand-based approaches for computer-aided drug design
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