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Composition and Topology of Activity Cliff Clusters Formed by Bioactive Compounds

https://doi.org/10.1021/ci400728r
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/3527603743.ch11openalex-snapshot
Structure Modification in Chemical Databases
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci100091eopenalex-snapshot
Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs
inferredcites →https://doi.org/10.1021/ci2002473openalex-snapshot
From Activity Cliffs to Activity Ridges: Informative Data Structures for SAR Analysis
inferredcites →https://doi.org/10.1021/ci3001138openalex-snapshot
MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs
inferredcites →https://doi.org/10.1021/ci300288fopenalex-snapshot
Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds
inferredcites →https://doi.org/10.1021/ci800379qopenalex-snapshot
Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs
inferredcites →https://doi.org/10.1021/ci900450mopenalex-snapshot
Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets
inferredcites →https://doi.org/10.1021/jm100933wopenalex-snapshot
Activity Landscape Representations for Structure−Activity Relationship Analysis
inferredcites →https://doi.org/10.1021/jm201706bopenalex-snapshot
Exploring Activity Cliffs in Medicinal Chemistry
inferredcites →https://doi.org/10.1021/jm401120gopenalex-snapshot
Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry
inferredcites →https://doi.org/10.1038/nprot.2012.004openalex-snapshot
Topological analysis and interactive visualization of biological networks and protein structures
inferredcites →https://doi.org/10.1038/nrg1272openalex-snapshot
Network biology: understanding the cell's functional organization
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
inferredcites →https://doi.org/10.1101/gr.1239303openalex-snapshot
Cytoscape: A Software Environment for Integrated Models of Biomolecular Interaction Networks
inferredcites →https://doi.org/10.1111/j.1747-0285.2011.01150.xopenalex-snapshot
Comprehensive Analysis of Single‐ and Multi‐Target Activity Cliffs Formed by Currently Available Bioactive Compounds
inferredcites →https://doi.org/10.1186/1752-0509-1-24openalex-snapshot
Understanding network concepts in modules

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/ddr.21208openalex-snapshot
Activity Cliff Networks for Medicinal Chemistry
inferred← citeshttps://doi.org/10.1002/minf.201400026openalex-snapshot
Exploring Activity Cliffs from a Chemoinformatics Perspective
inferred← citeshttps://doi.org/10.1002/minf.201600023openalex-snapshot
Advances in Activity Cliff Research
inferred← citeshttps://doi.org/10.1002/minf.201700048openalex-snapshot
Network‐based Approaches in Pharmacology
inferred← citeshttps://doi.org/10.1002/minf.202200049openalex-snapshot
Pharmacophore Modeling of Targets Infested with Activity Cliffs via Molecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case Study
inferred← citeshttps://doi.org/10.1007/978-3-032-10081-8_3openalex-snapshot
Cliffs in Biological Activity Landscape
inferred← citeshttps://doi.org/10.1007/978-3-319-10226-9_1openalex-snapshot
Introduction to Molecular Similarity and Chemical Space
inferred← citeshttps://doi.org/10.1007/978-981-99-8549-4_26openalex-snapshot
De Novo Design of Target-Specific Ligands Using BERT-Pretrained Transformer
inferred← citeshttps://doi.org/10.1007/s00044-019-02377-7openalex-snapshot
QSAR-guided pharmacophore modeling and subsequent virtual screening identify novel TYK2 inhibitor
inferred← citeshttps://doi.org/10.1007/s10822-014-9760-0openalex-snapshot
Chemical space networks: a powerful new paradigm for the description of chemical space
inferred← citeshttps://doi.org/10.1007/s10822-014-9821-4openalex-snapshot
Design and characterization of chemical space networks for different compound data sets
inferred← citeshttps://doi.org/10.1007/s10822-016-9906-3openalex-snapshot
Lessons learned from the design of chemical space networks and opportunities for new applications
inferred← citeshttps://doi.org/10.1007/s10822-020-00315-zopenalex-snapshot
Advances in exploring activity cliffs
inferred← citeshttps://doi.org/10.1007/s10822-020-00319-9openalex-snapshot
Simplified activity cliff network representations with high interpretability and immediate access to SAR information
inferred← citeshttps://doi.org/10.1016/j.csbj.2016.12.003openalex-snapshot
Matched Molecular Pair Analysis in Short: Algorithms, Applications and Limitations
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.09.087openalex-snapshot
Extraction of SAR information from activity cliff clusters via matching molecular series
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.11.058openalex-snapshot
Systematic assessment of coordinated activity cliffs formed by kinase inhibitors and detailed characterization of activity cliff clusters and associated SAR information
inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.112846openalex-snapshot
Activity cliffs produced by single-atom modification of active compounds: Systematic identification and rationalization based on X-ray structures
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00477openalex-snapshot
Integration of Ligand and Structure Based Approaches for CSAR-2014
inferred← citeshttps://doi.org/10.1021/acsomega.8b01188openalex-snapshot
Rationalizing the Formation of Activity Cliffs in Different Compound Data Sets
inferred← citeshttps://doi.org/10.1021/acsomega.9b02221openalex-snapshot
Evolving Concept of Activity Cliffs
inferred← citeshttps://doi.org/10.1021/jm500577nopenalex-snapshot
Method for the Evaluation of Structure–Activity Relationship Information Associated with Coordinated Activity Cliffs
inferred← citeshttps://doi.org/10.1039/c5ra01730kopenalex-snapshot
Identification and analysis of the currently available high-confidence three-dimensional activity cliffs
inferred← citeshttps://doi.org/10.1039/c5ra01732gopenalex-snapshot
Extension of three-dimensional activity cliff information through systematic mapping of active analogs
inferred← citeshttps://doi.org/10.1039/d3dd00098bopenalex-snapshot
Mapping the structure–activity landscape of non-canonical peptides with MAP4 fingerprinting
inferred← citeshttps://doi.org/10.1080/07391102.2023.2234481openalex-snapshot
De novo generation of dual-target ligands for the treatment of SARS-CoV-2 using deep learning, virtual screening, and molecular dynamic simulations
inferred← citeshttps://doi.org/10.1080/17460441.2017.1353494openalex-snapshot
Representation and identification of activity cliffs
inferred← citeshttps://doi.org/10.1080/17460441.2018.1465926openalex-snapshot
Progress with modeling activity landscapes in drug discovery
inferred← citeshttps://doi.org/10.1080/17460441.2019.1593371openalex-snapshot
Duality of activity cliffs in drug discovery
inferred← citeshttps://doi.org/10.1093/bib/bbab333openalex-snapshot
De novo generation of dual-target ligands using adversarial training and reinforcement learning
inferred← citeshttps://doi.org/10.1186/s13321-020-00454-3openalex-snapshot
DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach
inferred← citeshttps://doi.org/10.12688/f1000research.3788.1openalex-snapshot
Advancing the activity cliff concept, part II
inferred← citeshttps://doi.org/10.12688/f1000research.4057openalex-snapshot
Advancing the activity cliff concept, part II
inferred← citeshttps://doi.org/10.12688/f1000research.6661.1openalex-snapshot
Comprehensive knowledge base of two- and three-dimensional activity cliffs for medicinal and computational chemistry
inferred← citeshttps://doi.org/10.1517/17460441.2015.1019861openalex-snapshot
Activity cliff clusters as a source of structure–activity relationship information
inferred← citeshttps://doi.org/10.4155/fmc-2018-0299openalex-snapshot
Second-generation Activity Cliffs Identified on the Basis of Target set-dependent Potency Difference Criteria
inferred← citeshttps://doi.org/10.4155/fmc.14.94openalex-snapshot
Evolution of the Activity Cliff Concept for Structure–Activity Relationship Analysis and Drug Discovery
inferred← citeshttps://doi.org/10.4155/fmc.15.89openalex-snapshot
Monitoring Global Growth of Activity Cliff Information over Time and Assessing Activity Cliff Frequencies and Distributions
inferred← citeshttps://doi.org/10.4155/fsoa-2018-0089openalex-snapshot
Systematic Identification of Target Set-Dependent Activity Cliffs
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