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Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening
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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)1096-9063(199709)51:1<92::aid-ps608>3.0.co;2-9openalex-snapshot
Extended Summary: BIOSTER-a database of structurally analogous compounds
inferredcites →https://doi.org/10.1002/qsar.200610091openalex-snapshot
Scaffold‐Hopping: How Far Can You Jump?
inferredcites →https://doi.org/10.1007/978-1-4020-6291-9openalex-snapshot
An Introduction To Chemoinformatics
inferredcites →https://doi.org/10.1007/s10822-006-9072-0openalex-snapshot
Identification of target-specific bioisosteric fragments from ligand–protein crystallographic data
inferredcites →https://doi.org/10.1007/s10822-008-9178-7openalex-snapshot
FTree query construction for virtual screening: a statistical analysis
inferredcites →https://doi.org/10.1021/ci00010a009openalex-snapshot
Automatic identification of molecular similarity using reduced-graph representation of chemical structure
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ci00055a007openalex-snapshot
Computer storage and retrieval of generic chemical structures in patents. 8. Reduced chemical graphs and their applications in generic chemical structure retrieval
inferredcites →https://doi.org/10.1021/ci0100806openalex-snapshot
The Most Common Chemical Replacements in Drug-Like Compounds
inferredcites →https://doi.org/10.1021/ci025589vopenalex-snapshot
Calculation of Intersubstituent Similarity Using R-Group Descriptors
inferredcites →https://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferredcites →https://doi.org/10.1021/ci049860fopenalex-snapshot
The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data
inferredcites →https://doi.org/10.1021/ci049867xopenalex-snapshot
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci0503208openalex-snapshot
Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR
inferredcites →https://doi.org/10.1021/ci050324copenalex-snapshot
A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci050347ropenalex-snapshot
Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
inferredcites →https://doi.org/10.1021/ci0503964openalex-snapshot
The Quest for Bioisosteric Replacements
inferredcites →https://doi.org/10.1021/ci050457yopenalex-snapshot
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping
inferredcites →https://doi.org/10.1021/ci050465eopenalex-snapshot
Training Similarity Measures for Specific Activities: Application to Reduced Graphs
inferredcites →https://doi.org/10.1021/ci600395uopenalex-snapshot
A Database of Historically-Observed Chemical Replacements
inferredcites →https://doi.org/10.1021/ci600444gopenalex-snapshot
Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs
inferredcites →https://doi.org/10.1021/ci8000502openalex-snapshot
Evolving Interpretable Structure−Activity Relationships. 1. Reduced Graph Queries
inferredcites →https://doi.org/10.1021/ci800051hopenalex-snapshot
Evolving Interpretable Structure−Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models
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/cr950066qopenalex-snapshot
Bioisosterism: A Rational Approach in Drug Design
inferredcites →https://doi.org/10.1021/jm0605233openalex-snapshot
Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure
inferredcites →https://doi.org/10.1023/a:1007934413448openalex-snapshot
IsoStar: A library of information about nonbonded interactions
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:1011144622059openalex-snapshot
Similarity searching in large combinatorial chemistry spaces
inferredcites →https://doi.org/10.1023/a:1013115500749openalex-snapshot
Calculating the knowledge-based similarity of functional groups using crystallographic data
inferredcites →https://doi.org/10.1023/a:1027221424359openalex-snapshot
Similarity and Dissimilarity: A Medicinal Chemist's View
inferredcites →https://doi.org/10.1073/pnas.89.22.10915openalex-snapshot
Amino acid substitution matrices from protein blocks.
inferredcites →https://doi.org/10.1177/0165551507084631openalex-snapshot
From chemical documentation to chemoinformatics: 50 years of chemical information science
inferredcites →https://doi.org/10.2174/0929867053363540openalex-snapshot
Bioisosterism: A Useful Strategy for Molecular Modification and Drug Design
inferredcites →https://doi.org/10.2174/138955706778742768openalex-snapshot
On Scaffolds and Hopping in Medicinal Chemistry
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527654307.ch13openalex-snapshot
Perspectives from Medicinal Chemistry
inferred← citeshttps://doi.org/10.1002/9783527654307.ch4openalex-snapshot
B ioster : A Database of Bioisosteres and Bioanalogues
inferred← citeshttps://doi.org/10.1002/9783527654307.ch6openalex-snapshot
Mining for Context‐Sensitive Bioisosteric Replacements in Large Chemical Databases
inferred← citeshttps://doi.org/10.1002/cmdc.201700679openalex-snapshot
Bioisosteric Replacements Extracted from High‐Quality Structures in the Protein Databank
inferred← citeshttps://doi.org/10.1002/cmdc.201800761openalex-snapshot
Chiral Graphs: Reduced Representations of Ligand Scaffolds for Stereoselective Biomolecular Recognition, Drug Design, and Enhanced Exploration of Chemical Structure Space
inferred← citeshttps://doi.org/10.1002/minf.201000019openalex-snapshot
Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization
inferred← citeshttps://doi.org/10.1002/minf.201500004openalex-snapshot
Chemoinformatics at the University of Sheffield 2002–2014
inferred← citeshttps://doi.org/10.1002/wcms.1148openalex-snapshot
In silico applications of bioisosterism in contemporary medicinal chemistry practice
inferred← citeshttps://doi.org/10.1002/wcms.36openalex-snapshot
Representation of chemical structures
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_8openalex-snapshot
Reduced Graphs and Their Applications in Chemoinformatics
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00174openalex-snapshot
SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00626openalex-snapshot
De Novo Molecule Design by Translating from Reduced Graphs to SMILES
inferred← citeshttps://doi.org/10.1021/ci100258popenalex-snapshot
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity
inferred← citeshttps://doi.org/10.1021/ci400059popenalex-snapshot
Hit Expansion Approaches Using Multiple Similarity Methods and Virtualized Query Structures
inferred← citeshttps://doi.org/10.1021/ci400403wopenalex-snapshot
Atom Environment Kernels on Molecules
inferred← citeshttps://doi.org/10.1021/ci4007547openalex-snapshot
inSARa: Intuitive and Interactive SAR Interpretation by Reduced Graphs and Hierarchical MCS-Based Network Navigation
inferred← citeshttps://doi.org/10.1021/ci500282copenalex-snapshot
sc-PDB-Frag: A Database of Protein–Ligand Interaction Patterns for Bioisosteric Replacements
inferred← citeshttps://doi.org/10.1039/9781782620938-00073openalex-snapshot
Current Status and Future Direction of Fragment-Based Drug Discovery: A Computational Chemistry Perspective
inferred← citeshttps://doi.org/10.1039/c1dt10937eopenalex-snapshot
Structure–activity relationships for organometallic osmium arene phenylazopyridine complexes with potent anticancer activity
inferred← citeshttps://doi.org/10.1080/07391102.2020.1778533openalex-snapshot
Pharmacore maping based on docking, ADME/toxicity, virtual screening on 3,5-dimethyl-1,3,4-hexanetriol and dodecanoic acid derivates for anticancer inhibitors
inferred← citeshttps://doi.org/10.1080/1062936x.2013.764926openalex-snapshot
Hybrid reduced graph for SAR studies
inferred← citeshttps://doi.org/10.1177/1087057111422823openalex-snapshot
Efficient Hit-Finding Approaches for Histone Methyltransferases: The Key Parameters
inferred← citeshttps://doi.org/10.1186/s13321-022-00634-3openalex-snapshot
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1221390/v1openalex-snapshot
Integrating concept of pharmacophore with Graph Neural Networks for chemical property prediction and interpretation
inferred← citeshttps://doi.org/10.6084/m9.figshare.20438262openalex-snapshot
Additional file 1 of Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation
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