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Design of Multitarget Activity Landscapes That Capture Hierarchical Activity Cliff Distributions

https://doi.org/10.1021/ci100477m
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What this work says

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

inferredcites →https://doi.org/10.1002/3527603743openalex-snapshot
Chemoinformatics in Drug Discovery
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From Structure–Activity to Structure–Selectivity Relationships: Quantitative Assessment, Selectivity Cliffs, and Key Compounds
inferredcites →https://doi.org/10.1002/cmdc.201000064openalex-snapshot
Computational Analysis of Multi‐target Structure–Activity Relationships to Derive Preference Orders for Chemical Modifications toward Target Selectivity
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Graph drawing by force‐directed placement
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Navigating structure–activity landscapes
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci100050topenalex-snapshot
Extended-Connectivity Fingerprints
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/ci8001414openalex-snapshot
Assessing How Well a Modeling Protocol Captures a Structure−Activity Landscape
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/ci900416aopenalex-snapshot
SARANEA: A Freely Available Program To Mine Structure−Activity and Structure−Selectivity Relationship Information in Compound Data Sets
inferredcites →https://doi.org/10.1021/jm100933wopenalex-snapshot
Activity Landscape Representations for Structure−Activity Relationship Analysis
inferredcites →https://doi.org/10.1021/jm800867gopenalex-snapshot
Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices

What points at this work

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

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Structure–Activity Relationship Data Analysis: Activity Landscapes and Activity Cliffs
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EXPLORATION OF STRUCTURE–ACTIVITY RELATIONSHIPS (SARs) AND TRANSFER OF KEY ELEMENTS IN LEAD OPTIMIZATION
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Activity Profile Sequences: a Concept to Account for the Progression of Compound Activity in Target Space and to Extract SAR Information from Analogue Series with Multiple Target Annotations
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J. Bajorath
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Progress in the Analysis of Multiple Activity Profile of Screening Data Using Computational Approaches
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Visualization of Activity Landscapes and Chemogenomics Data
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Exploring structure–activity data using the landscape paradigm
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Quantitative Structure-Epigenetic Activity Relationships
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Bigger data, collaborative tools and the future of predictive drug discovery
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Activity cliffs and activity cliff generators based on chemotype-related activity landscapes
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Application of In Silico Drug Repurposing in Infectious Diseases
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Large-scale SAR analysis
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Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?
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Dual or multi-targeting inhibitors: The next generation anticancer agents
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Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction
inferred← citeshttps://doi.org/10.1021/acsomega.3c07920openalex-snapshot
Cheminformatics Analysis of the Multitarget Structure–Activity Landscape of Environmental Chemicals Binding to Human Endocrine Receptors
inferred← citeshttps://doi.org/10.1021/ci200281vopenalex-snapshot
Multitarget Structure–Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure
inferred← citeshttps://doi.org/10.1021/ci300047kopenalex-snapshot
Exploring Uncharted Territories: Predicting Activity Cliffs in Structure–Activity Landscapes
inferred← citeshttps://doi.org/10.1021/ci3002606openalex-snapshot
Data Mining of Protein-Binding Profiling Data Identifies Structural Modifications that Distinguish Selective and Promiscuous Compounds
inferred← citeshttps://doi.org/10.1021/ci3002765openalex-snapshot
Navigating High-Dimensional Activity Landscapes: Design and Application of the Ligand-Target Differentiation Map
inferred← citeshttps://doi.org/10.1021/ci300444popenalex-snapshot
Design of a Three-Dimensional Multitarget Activity Landscape
inferred← citeshttps://doi.org/10.1021/ci400243eopenalex-snapshot
Conditional Probabilistic Analysis for Prediction of the Activity Landscape and Relative Compound Activities
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Sharing Chemical Relationships Does Not Reveal Structures
inferred← citeshttps://doi.org/10.1021/jm201706bopenalex-snapshot
Exploring Activity Cliffs in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/jm5006463openalex-snapshot
Polypharmacology: Challenges and Opportunities in Drug Discovery
inferred← citeshttps://doi.org/10.1021/ml2000609openalex-snapshot
Chemical Transformations That Yield Compounds with Distinct Activity Profiles
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Methods for SAR visualization
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Progress with modeling activity landscapes in drug discovery
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Cheminformatics analysis of multi-target structure-activity landscape of environmental chemicals binding to human endocrine receptors
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01235.xopenalex-snapshot
Representation of Multi‐Target Activity Landscapes Through Target Pair‐Based Compound Encoding in Self‐Organizing Maps
inferred← citeshttps://doi.org/10.1186/1758-2946-3-26openalex-snapshot
PubChem3D: Biologically relevant 3-D similarity
inferred← citeshttps://doi.org/10.1186/1758-2946-4-s1-p24openalex-snapshot
Activity-difference maps and consensus similarity measure characterize structure-activity relationships
inferred← citeshttps://doi.org/10.1186/1758-2946-4-s1-p4openalex-snapshot
Design of multi-target activity landscapes that capture hierarchical activity cliff distributions
inferred← citeshttps://doi.org/10.1186/1758-2946-6-11openalex-snapshot
On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?
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Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications
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