On the public citation graph
Further Development of Reduced Graphs for Identifying Bioactive Compounds
0 signed · 76 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/qsar.19970160404openalex-snapshot
Analysis of a Large Structure‐Activity Data Set Using Recursive Partitioning
inferredcites →https://doi.org/10.1021/ci0001482openalex-snapshot
Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening
inferredcites →https://doi.org/10.1021/ci000386xopenalex-snapshot
Classification of Kinase Inhibitors Using BCUT Descriptors
inferredcites →https://doi.org/10.1021/ci00046a003openalex-snapshot
Computer code for producing Eh-pH plots of equilibrium chemical systems
inferredcites →https://doi.org/10.1021/ci010025xopenalex-snapshot
How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment
inferredcites →https://doi.org/10.1021/ci0101049openalex-snapshot
On Combining Recursive Partitioning and Simulated Annealing To Detect Groups of Biologically Active Compounds
inferredcites →https://doi.org/10.1021/ci025591mopenalex-snapshot
Evaluation of Similarity Measures for Searching the Dictionary of Natural Products Database
inferredcites →https://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
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/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci970437zopenalex-snapshot
On the Properties of Bit String-Based Measures of Chemical Similarity
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/ci9903049openalex-snapshot
Analysis of a Large Structure/Biological Activity Data Set Using Recursive Partitioning
inferredcites →https://doi.org/10.1021/jm00061a014openalex-snapshot
Molecular shape comparison of angiotensin II receptor antagonists
inferredcites →https://doi.org/10.1021/jm00100a007openalex-snapshot
New nonpeptide angiotensin II receptor antagonists. 2. Synthesis, biological properties, and structure-activity relationships of 2-alkyl-4-(biphenylylmethoxy)quinoline derivatives
inferredcites →https://doi.org/10.1021/jm960352+openalex-snapshot
Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm980708copenalex-snapshot
The Hidden Component of Size in Two-Dimensional Fragment Descriptors: Side Effects on Sampling in Bioactive Libraries
inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferredcites →https://doi.org/10.1021/jm9903996openalex-snapshot
Properties of Known Drugs. 2. Side Chains
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9780470175668.ch3openalex-snapshot
Graph Theoretic Models in Chemistry and Molecular Biology
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferred← citeshttps://doi.org/10.1002/chin.200321197openalex-snapshot
Further Development of Reduced Graphs for Identifying Bioactive Compounds.
inferred← citeshttps://doi.org/10.1002/jcc.23974openalex-snapshot
Fragment-based similarity searching with infinite color space
inferred← citeshttps://doi.org/10.1002/minf.201500004openalex-snapshot
Chemoinformatics at the University of Sheffield 2002–2014
inferred← citeshttps://doi.org/10.1002/prot.20217openalex-snapshot
FlexX‐Scan: Fast, structure‐based virtual screening
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/10.1007/s10822-007-9167-2openalex-snapshot
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?
inferred← citeshttps://doi.org/10.1007/s10822-008-9169-8openalex-snapshot
Evaluating docking programs: keeping the playing field level
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00257-1openalex-snapshot
Library Design: Reactant and Product-Based Approaches
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00270-4openalex-snapshot
Seven Transmembrane G Protein-Coupled Receptors: Insights for Drug Design from Structure and Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02568-3openalex-snapshot
Library Design: Reactant and Product-Based Approaches
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12346-7openalex-snapshot
2/3D Pharmacophore Definitions and Their Application
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12353-4openalex-snapshot
Lessons and Successes in the Use of Molecular Fields
inferred← citeshttps://doi.org/10.1016/b978-0-323-95502-7.00048-8openalex-snapshot
Chemical Similarity and Substructure Searches
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00005-4openalex-snapshot
2/3D Pharmacophore definitions and their application
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.2019.06.030openalex-snapshot
Selective Toll-like receptor 7 agonists with novel chromeno[3,4-d]imidazol-4(1H)-one and 2-(trifluoromethyl)quinoline/ quinazoline-4-amine scaffolds
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108447openalex-snapshot
Discovery of the new alpha-glucosidase inhibitor with therapeutic potential in type 2 diabetes mellitus by a novel high-throughput virtual screening and free energy evaluation
inferred← citeshttps://doi.org/10.1016/s1359-6446(04)02939-3openalex-snapshot
Novel technologies for virtual screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00136openalex-snapshot
LiSiCA: A Software for Ligand-Based Virtual Screening and Its Application for the Discovery of Butyrylcholinesterase Inhibitors
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/acs.jcim.8b00820openalex-snapshot
Ligand-Based Virtual Screening Using Graph Edit Distance as Molecular Similarity Measure
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01191openalex-snapshot
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferred← citeshttps://doi.org/10.1021/ci049860fopenalex-snapshot
The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data
inferred← citeshttps://doi.org/10.1021/ci0500132openalex-snapshot
General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks
inferred← citeshttps://doi.org/10.1021/ci050324copenalex-snapshot
A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci050347ropenalex-snapshot
Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
inferred← citeshttps://doi.org/10.1021/ci050457yopenalex-snapshot
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping
inferred← citeshttps://doi.org/10.1021/ci050465eopenalex-snapshot
Training Similarity Measures for Specific Activities: Application to Reduced Graphs
inferred← citeshttps://doi.org/10.1021/ci100263popenalex-snapshot
Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods
inferred← citeshttps://doi.org/10.1021/ci100374fopenalex-snapshot
Virtual Decoy Sets for Molecular Docking Benchmarks
inferred← citeshttps://doi.org/10.1021/ci100410hopenalex-snapshot
Modeling and Benchmark Data Set for the Inhibition of c-Jun N-terminal Kinase-3
inferred← citeshttps://doi.org/10.1021/ci200014gopenalex-snapshot
Improving Similarity-Driven Library Design: Customized Matching and Regioselective Feature Trees
inferred← citeshttps://doi.org/10.1021/ci200060sopenalex-snapshot
SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci300030uopenalex-snapshot
Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening
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/ci600444gopenalex-snapshot
Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs
inferred← citeshttps://doi.org/10.1021/ci900035zopenalex-snapshot
Mining Statistically Significant Molecular Substructures for Efficient Molecular Classification
inferred← citeshttps://doi.org/10.1021/ci9005035openalex-snapshot
Molecular Graph Augmentation with Rings and Functional Groups
inferred← citeshttps://doi.org/10.1039/9781847558879-00001openalex-snapshot
Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
inferred← citeshttps://doi.org/10.1186/1758-2946-1-14openalex-snapshot
Optimal assignment methods for ligand-based virtual screening
inferred← citeshttps://doi.org/10.1186/1758-2946-6-23openalex-snapshot
A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening
inferred← citeshttps://doi.org/10.2174/1568026620666200603122000openalex-snapshot
Learning the Edit Costs of Graph Edit Distance Applied to Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.3390/ijms222312751openalex-snapshot
Ligand-Based Virtual Screening Based on the Graph Edit Distance
inferred← citeshttps://doi.org/10.3390/molecules27092980openalex-snapshot
UnbiasedDTI: Mitigating Real-World Bias of Drug-Target Interaction Prediction by Using Deep Ensemble-Balanced Learning
inferred← citeshttps://doi.org/10.4018/978-1-4666-3604-0.ch058openalex-snapshot
Graph Applications in Chemoinformatics and Structural Bioinformatics
inferred← citeshttps://doi.org/10.4018/978-1-61350-053-8.ch017openalex-snapshot
Graph Applications in Chemoinformatics and Structural Bioinformatics
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.