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A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19961115)17:14<1653::aid-jcc7>3.0.co;2-kopenalex-snapshot
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/prot.340170208openalex-snapshot
Molecular skins: A new concept for quantitative shape matching of a protein with its small molecule mimics
inferredcites →https://doi.org/10.1002/qsar.200290001openalex-snapshot
Scaffold Searching: Automated Identification of Similar Ring Systems for the Design of Combinatorial Libraries
inferredcites →https://doi.org/10.1006/bbrc.1997.6552openalex-snapshot
Models Which Explain the Inhibition of Reverse Transcriptase by HIV-1-Specific (Thio)carboxanilide Derivatives1
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Why do we need so many chemical similarity search methods?
inferredcites →https://doi.org/10.1021/ci00007a002openalex-snapshot
Utilization of Gaussian functions for the rapid evaluation of molecular similarity
inferredcites →https://doi.org/10.1021/ci00011a016openalex-snapshot
Rapid evaluation of shape similarity using Gaussian functions
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Atom pairs as molecular features in structure-activity studies: definition and applications
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Implementation of nearest-neighbor searching in an online chemical structure search system
inferredcites →https://doi.org/10.1021/ci025535lopenalex-snapshot
Using Molecular Equivalence Numbers To Visually Explore Structural Features that Distinguish Chemical Libraries
inferredcites →https://doi.org/10.1021/ci025569topenalex-snapshot
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
inferredcites →https://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferredcites →https://doi.org/10.1021/ci025595ropenalex-snapshot
Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching
inferredcites →https://doi.org/10.1021/ci0500177openalex-snapshot
A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication
inferredcites →https://doi.org/10.1021/ci050347ropenalex-snapshot
Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
inferredcites →https://doi.org/10.1021/ci600338xopenalex-snapshot
The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
inferredcites →https://doi.org/10.1021/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
inferredcites →https://doi.org/10.1021/ci9500851openalex-snapshot
Similarity Searching in Files of Three-Dimensional Chemical Structures. Alignment of Molecular Electrostatic Potential Fields with a Genetic Algorithm
inferredcites →https://doi.org/10.1021/ci9501047openalex-snapshot
Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
inferredcites →https://doi.org/10.1021/ci950274jopenalex-snapshot
Chemical Similarity Using Physiochemical Property Descriptors
inferredcites →https://doi.org/10.1021/ci960002wopenalex-snapshot
Similarity Searching in Files of Three-Dimensional Chemical Structures: Flexible Field-Based Searching of Molecular Electrostatic Potentials
inferredcites →https://doi.org/10.1021/ci960108ropenalex-snapshot
Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds
inferredcites →https://doi.org/10.1021/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci990263gopenalex-snapshot
Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors
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/jm040163oopenalex-snapshot
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
inferredcites →https://doi.org/10.1021/jm049654zopenalex-snapshot
A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferredcites →https://doi.org/10.1021/jm9806998openalex-snapshot
New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures
inferredcites →https://doi.org/10.1023/a:1008034527445openalex-snapshot
Similarity searching in files of three-dimensional chemical structures: Representation and searching of molecular electrostatic potentials using field-graphs
inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot
Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1023/a:1008194019144openalex-snapshot
Computational methods for the structural alignment of molecules
inferredcites →https://doi.org/10.1023/a:1008793325522openalex-snapshot
In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes
inferredcites →https://doi.org/10.1023/a:1021954728347openalex-snapshot
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP
inferredcites →https://doi.org/10.1093/comjnl/45.6.631openalex-snapshot
RASCAL: Calculation of Graph Similarity using Maximum Common Edge Subgraphs
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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WHAT ARE OUR MODELS REALLY TELLING US? A PRACTICAL TUTORIAL ON AVOIDING COMMON MISTAKES WHEN BUILDING PREDICTIVE MODELS
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Similarity‐Based Scaffold Hopping Using 2D Fingerprints
inferred← citeshttps://doi.org/10.1002/9783527673261.ch12openalex-snapshot
Knowledge‐Based Approaches for Predicting the Sites and Products of Metabolism
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ChemInform Abstract: A Comparison of Field‐Based Similarity Searching Methods: CatShape, FBSS, and ROCS.
inferred← citeshttps://doi.org/10.1002/cmdc.200800313openalex-snapshot
From Molecular Shape to Potent Bioactive Agents I: Bioisosteric Replacement of Molecular Fragments
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Comparison of Structure‐ and Ligand‐Based Virtual Screening Protocols Considering Hit List Complementarity and Enrichment Factors
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Discovery of new β‐ D ‐galactosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening
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Discovery and Bioevaluation of Novel Pyrazolopyrimidine Analogs as Competitive Hsp90 Inhibitors Through Shape‐Based Similarity Screening
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Computational methods for scaffold hopping
inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_6openalex-snapshot
Application of QSAR and Shape Pharmacophore Modeling Approaches for Targeted Chemical Library Design
inferred← citeshttps://doi.org/10.1007/978-3-642-35326-0_28openalex-snapshot
Combining Multiple Individual Clusterings of Chemical Structures Using Cluster-Based Similarity Partitioning Algorithm
inferred← citeshttps://doi.org/10.1007/978-3-642-35326-0_31openalex-snapshot
Combining Multiple K-Means Clusterings of Chemical Structures Using Cluster-Based Similarity Partitioning Algorithm
inferred← citeshttps://doi.org/10.1007/s00044-012-0204-xopenalex-snapshot
Ligand-based pharmacophore exploration and QSAR analysis of transition state analogues followed by in silico screening guide the discovery of new sub-micromolar β-secreatase inhibitors
inferred← citeshttps://doi.org/10.1007/s00894-010-0737-1openalex-snapshot
Discovery of new β-d-glucosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening
inferred← citeshttps://doi.org/10.1016/j.bmc.2016.09.071openalex-snapshot
Discovery, design and synthesis of 6H-anthra[1,9-cd]isoxazol-6-one scaffold as G9a inhibitor through a combination of shape-based virtual screening and structure-based molecular modification
inferred← citeshttps://doi.org/10.1016/j.bmcl.2018.12.065openalex-snapshot
Shape-based virtual screen for the discovery of novel CDK8 inhibitor chemotypes
inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.10.004openalex-snapshot
‘Fuzziness’ in pharmacophore-based virtual screening and de novo design
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.12.070openalex-snapshot
Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic exploration
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.06.034openalex-snapshot
Discovery of novel CDK1 inhibitors by combining pharmacophore modeling, QSAR analysis and in silico screening followed by in vitro bioassay
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.01.056openalex-snapshot
Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach
inferred← citeshttps://doi.org/10.1016/j.ejmech.2021.113750openalex-snapshot
Design, synthesis and biological activities of benzo[d]imidazo[1,2-a]imidazole derivatives as TRPM2-specfic inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116925openalex-snapshot
Breakthroughs in AI and multi-omics for cancer drug discovery: A review
inferred← citeshttps://doi.org/10.1016/j.tips.2008.12.001openalex-snapshot
The importance of discerning shape in molecular pharmacology
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00598openalex-snapshot
Property-Unmatched Decoys in Docking Benchmarks
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00475openalex-snapshot
pROC-Chemotype Plots Enhance the Interpretability of Benchmarking Results in Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci200528dopenalex-snapshot
Recognizing Pitfalls in Virtual Screening: A Critical Review
inferred← citeshttps://doi.org/10.1021/ci200562popenalex-snapshot
Application of Support Vector Machine to Three-Dimensional Shape-Based Virtual Screening Using Comprehensive Three-Dimensional Molecular Shape Overlay with Known Inhibitors
inferred← citeshttps://doi.org/10.1021/ci400114fopenalex-snapshot
Discovery and Design of Tricyclic Scaffolds as Protein Kinase CK2 (CK2) Inhibitors through a Combination of Shape-Based Virtual Screening and Structure-Based Molecular Modification
inferred← citeshttps://doi.org/10.1021/ci400620fopenalex-snapshot
Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method
inferred← citeshttps://doi.org/10.1021/ci500762zopenalex-snapshot
Enhancing the Sensitivity of Pharmacophore-Based Virtual Screening by Incorporating Customized ZBG Features: A Case Study Using Histone Deacetylase 8
inferred← citeshttps://doi.org/10.1021/ci800315dopenalex-snapshot
ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential
inferred← citeshttps://doi.org/10.1021/ci8003682openalex-snapshot
Pharmacophore Modeling, Quantitative Structure−Activity Relationship Analysis, and Shape-Complemented in Silico Screening Allow Access to Novel Influenza Neuraminidase Inhibitors
inferred← citeshttps://doi.org/10.1021/ci8003978openalex-snapshot
Better than Random? The Chemotype Enrichment Problem
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How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
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Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4
inferred← citeshttps://doi.org/10.1021/ci9002365openalex-snapshot
Improving Virtual Screening Performance against Conformational Variations of Receptors by Shape Matching with Ligand Binding Pocket
inferred← citeshttps://doi.org/10.1021/ci900498nopenalex-snapshot
HPPD: Ligand- and Target-Based Virtual Screening on a Herbicide Target
inferred← citeshttps://doi.org/10.1021/ci900507gopenalex-snapshot
Comparative Evaluation of 3D Virtual Ligand Screening Methods: Impact of the Molecular Alignment on Enrichment
inferred← citeshttps://doi.org/10.1021/jm401411zopenalex-snapshot
Molecular Similarity in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1039/c5ra05919dopenalex-snapshot
Discovery of NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors with novel chemical scaffolds by shape-based virtual screening combined with cascade docking
inferred← citeshttps://doi.org/10.1039/c6mb00577bopenalex-snapshot
Identification of potential CCR5 inhibitors through pharmacophore-based virtual screening, molecular dynamics simulation and binding free energy analysis
inferred← citeshttps://doi.org/10.1039/d2dd00055eopenalex-snapshot
Neural network embeddings based similarity search method for atomistic systems
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Binding Mode Prediction of PDE4 Inhibitors: A Comparison of Modelling Methods
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A selective S-acyltransferase inhibitor suppresses tumor growth
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Sobre os estudos metabólicos de fármacos empregando-se atividade enzimática de CYP450 visando-se estabelecer correlações entre estrutura e atividade
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Sobre os estudos metabólicos de fármacos empregando-se atividade enzimática de CYP450 visando-se estabelecer correlações entre estrutura e atividade
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Maximum common property: a new approach for molecular similarity
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Combining multiple clusterings of chemical structures using cluster-based similarity partitioning algorithm
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What has virtual screening ever done for drug discovery?
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Virtual screening of chemical libraries for drug discovery
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Maximum Common Property: A New Approach for Molecular Similarity
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Molecular Shape Technologies in Drug Discovery: Methods and Applications
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Virtual Screening Meets Deep Learning
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Computational methods based on molecular shape
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Graph-Based Similarity Concepts in Virtual Screening
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Computational Strategies in Cancer Drug Discovery
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