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Evolving Interpretable Structure−Activity Relationships. 1. Reduced Graph Queries
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1007/s10822-004-6986-2openalex-snapshot
The de novo design of median molecules within a property range of interest
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Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds
inferredcites →https://doi.org/10.1016/j.bmc.2004.02.003openalex-snapshot
A model for identifying HERG K+ channel blockers
inferredcites →https://doi.org/10.1016/j.drudis.2006.06.006openalex-snapshot
Methods for mining HTS data
inferredcites →https://doi.org/10.1016/s0014-827x(00)00019-7openalex-snapshot
Ligand-5-HT1A receptor interaction
inferredcites →https://doi.org/10.1016/s1359-6446(05)03580-4openalex-snapshot
High throughput P450 inhibition screens in early drug discovery
inferredcites →https://doi.org/10.1017/cbo9780511574931openalex-snapshot
Algorithms on Strings, Trees and Sequences
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/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferredcites →https://doi.org/10.1021/ci034023jopenalex-snapshot
Use of Recursion Forests in the Sequential Screening Process: Consensus Selection by Multiple Recursion Trees
inferredcites →https://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci049732ropenalex-snapshot
Lead Hopping Using SVM and 3D Pharmacophore Fingerprints
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/ci050308fopenalex-snapshot
Development and Evaluation of an in Silico Model for hERG Binding
inferredcites →https://doi.org/10.1021/ci050347ropenalex-snapshot
Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
inferredcites →https://doi.org/10.1021/ci050348jopenalex-snapshot
New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching
inferredcites →https://doi.org/10.1021/ci050369dopenalex-snapshot
The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Drug-Like Molecules
inferredcites →https://doi.org/10.1021/ci050374hopenalex-snapshot
Enrichment of High-Throughput Screening Data with Increasing Levels of Noise Using Support Vector Machines, Recursive Partitioning, and Laplacian-Modified Naive Bayesian Classifiers
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/ci050519kopenalex-snapshot
Assessing Different Classification Methods for Virtual Screening
inferredcites →https://doi.org/10.1021/ci0505426openalex-snapshot
Virtual Screening Using Binary Kernel Discrimination: Effect of Noisy Training Data and the Optimization of Performance
inferredcites →https://doi.org/10.1021/ci600332jopenalex-snapshot
Contemporary QSAR Classifiers Compared
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/ci800051hopenalex-snapshot
Evolving Interpretable Structure−Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models
inferredcites →https://doi.org/10.1021/jm00394a035openalex-snapshot
Optimization and in vivo evaluations of a series of small, potent, and specific renin inhibitors containing a novel Leu-Val replacement
inferredcites →https://doi.org/10.1021/jm048959aopenalex-snapshot
A Rapid Computational Filter for Cytochrome P450 1A2 Inhibition Potential of Compound Libraries
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
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:1010072431120openalex-snapshot
Molecular Evolution: Automated Manipulation of Hierarchical Chemical Topology and Its Application to Average Molecular Structures
inferredcites →https://doi.org/10.1038/nature04710openalex-snapshot
hERG potassium channels and cardiac arrhythmia
inferredcites →https://doi.org/10.1088/0957-4484/10/3/312openalex-snapshot
Automatic molecular design using evolutionary techniques
inferredcites →https://doi.org/10.1177/1087057105281365openalex-snapshot
Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118771723.ch7openalex-snapshot
Computational Techniques to Support Hit Triage
inferred← citeshttps://doi.org/10.1002/chin.200848208openalex-snapshot
ChemInform Abstract: Evolving Interpretable Structure—Activity Relationships. Part 1. Reduced Graph Queries.
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.201500004openalex-snapshot
Chemoinformatics at the University of Sheffield 2002–2014
inferred← citeshttps://doi.org/10.1002/wcms.1106openalex-snapshot
Computational methods for scaffold hopping
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_8openalex-snapshot
Reduced Graphs and Their Applications in Chemoinformatics
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_9openalex-snapshot
QSAR/QSPR Modeling in the Design of Drug Candidates with Balanced Pharmacodynamic and Pharmacokinetic Properties
inferred← citeshttps://doi.org/10.1007/s10822-013-9648-4openalex-snapshot
QSAR workbench: automating QSAR modeling to drive compound design
inferred← citeshttps://doi.org/10.1016/j.drudis.2010.06.004openalex-snapshot
Data structures and computational tools for the extraction of SAR information from large compound sets
inferred← citeshttps://doi.org/10.1016/s0079-6468(10)49004-9openalex-snapshot
Computational Analysis of Structure–Activity Relationships
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.jmedchem.7b01890openalex-snapshot
The Pharmacophore Network: A Computational Method for Exploring Structure–Activity Relationships from a Large Chemical Data Set
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/ci800051hopenalex-snapshot
Evolving Interpretable Structure−Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models
inferred← citeshttps://doi.org/10.1021/ci900078hopenalex-snapshot
Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening
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
inferred← citeshttps://doi.org/10.4155/fmc.12.128openalex-snapshot
Graphs And Networks In Chemical And Biological Informatics: Past, Present And Future
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