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Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping Potential
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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)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/qsar.200610091openalex-snapshot
Scaffold‐Hopping: How Far Can You Jump?
inferredcites →https://doi.org/10.1016/0022-2836(70)90057-4openalex-snapshot
A general method applicable to the search for similarities in the amino acid sequence of two proteins
inferredcites →https://doi.org/10.1016/j.drudis.2011.02.011openalex-snapshot
State-of-the-art in ligand-based virtual screening
inferredcites →https://doi.org/10.1021/cc990047kopenalex-snapshot
Definition of Templates within Combinatorial Libraries
inferredcites →https://doi.org/10.1021/ci0003911openalex-snapshot
Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci1002075openalex-snapshot
PZIM: A Method for Similarity Searching Using Atom Environments and 2D Alignment
inferredcites →https://doi.org/10.1021/ci200179yopenalex-snapshot
Lessons Learned from Molecular Scaffold Analysis
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/ci700099uopenalex-snapshot
Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics
inferredcites →https://doi.org/10.1021/ci700369eopenalex-snapshot
Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds
inferredcites →https://doi.org/10.1021/ci700418fopenalex-snapshot
Scaffold Hopping in Drug Discovery Using Inductive Logic Programming
inferredcites →https://doi.org/10.1021/ci8003978openalex-snapshot
Better than Random? The Chemotype Enrichment Problem
inferredcites →https://doi.org/10.1021/ci900092yopenalex-snapshot
Using Tversky Similarity Searches for Core Hopping: Finding the Needles in the Haystack
inferredcites →https://doi.org/10.1021/ci900419kopenalex-snapshot
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
inferredcites →https://doi.org/10.1021/jm100492zopenalex-snapshot
Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening
inferredcites →https://doi.org/10.1021/jm101080vopenalex-snapshot
Discovery of Non-Glycoside Sodium-Dependent Glucose Co-Transporter 2 (SGLT2) Inhibitors by Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferredcites →https://doi.org/10.1039/c0md00156bopenalex-snapshot
Global assessment of scaffold hopping potential for current pharmaceutical targets
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/jcc.23974openalex-snapshot
Fragment-based similarity searching with infinite color space
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Activity Landscapes, Information Theory, and Structure – Activity Relationships
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Computational methods for scaffold hopping
inferred← citeshttps://doi.org/10.1007/978-1-62703-398-5_18openalex-snapshot
Molecular Fields in Ligand Discovery
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Design, synthesis, biological evaluation and in silico studies of EGFR inhibitors based on 4-oxo-chromane scaffold targeting resistance in non-small cell lung cancer (NSCLC)
inferred← citeshttps://doi.org/10.1007/s10822-012-9603-9openalex-snapshot
Systematic assessment of scaffold distances in ChEMBL: prioritization of compound data sets for scaffold hopping analysis in virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-021-00435-0openalex-snapshot
Exploiting activity cliffs for building pharmacophore models and comparison with other pharmacophore generation methods: sphingosine kinase 1 as case study
inferred← citeshttps://doi.org/10.1016/b978-0-443-18611-0.00008-5openalex-snapshot
Computational methods for scaffold hopping
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.030openalex-snapshot
Chemoinformatics: A view of the field and current trends in method development
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00090openalex-snapshot
Benchmarking Data Sets for the Evaluation of Virtual Ligand Screening Methods: Review and Perspectives
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01746openalex-snapshot
Computational Exploration of Molecular Scaffolds in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01437openalex-snapshot
Recent Advances in Scaffold Hopping
inferred← citeshttps://doi.org/10.1021/ci4001019openalex-snapshot
Scaffold Hopping by Fragment Replacement
inferred← citeshttps://doi.org/10.1021/ci5001983openalex-snapshot
Intuitive Ordering of Scaffolds and Scaffold Similarity Searching Using Scaffold Keys
inferred← citeshttps://doi.org/10.1080/07391102.2020.1786460openalex-snapshot
Development of triple mutant T790M/C797S allosteric EGFR inhibitors: a computational approach
inferred← citeshttps://doi.org/10.1080/07391102.2022.2071339openalex-snapshot
Molecular dynamic simulations based discovery and development of thiazolidin-4-one derivatives as EGFR inhibitors targeting resistance in non-small cell lung cancer (NSCLC)
inferred← citeshttps://doi.org/10.1186/s13321-021-00565-5openalex-snapshot
Deep scaffold hopping with multimodal transformer neural networks
inferred← citeshttps://doi.org/10.12688/f1000research.1-11.v1openalex-snapshot
Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications
inferred← citeshttps://doi.org/10.12688/f1000research.3713.1openalex-snapshot
Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer
inferred← citeshttps://doi.org/10.3389/fonc.2025.1590779openalex-snapshot
Rational design of allosteric inhibitors targeting C797S mutant EGFR in NSCLC: an integrative in silico and in-vitro study
inferred← citeshttps://doi.org/10.3410/f1000research.1-11.v1openalex-snapshot
Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications
inferred← citeshttps://doi.org/10.4155/fmc.12.126openalex-snapshot
Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance
inferred← citeshttps://doi.org/10.4155/fmc.12.19openalex-snapshot
Virtual Compound Screening In Drug Discovery
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