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Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series

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What this work says

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

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Computational Analysis of Multi‐target Structure–Activity Relationships to Derive Preference Orders for Chemical Modifications toward Target Selectivity
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Stochastic proximity embedding
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Crystal structure of human cathepsin S
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Towards a systematic characterization of the antiprotozoal activity landscape of benzimidazole derivatives
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Pyrazole-based arylalkyne cathepsin S inhibitors. Part II: Optimization of cellular potency
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Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements
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Discovery and SAR of novel pyrazole-based thioethers as cathepsin S inhibitors. Part 2: Modification of P3, P4, and P5 regions
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Navigating structure–activity landscapes
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Endosomal proteolysis and MHC class II function
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Proteolysis in MHC Class II Antigen Presentation
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Specificity Determinants of Human Cathepsin S Revealed by Crystal Structures of Complexes ,
inferredcites →https://doi.org/10.1021/ci0203702openalex-snapshot
On the Use of Neural Network Ensembles in QSAR and QSPR
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A Geodesic Framework for Analyzing Molecular Similarities
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci700267wopenalex-snapshot
Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World
inferredcites →https://doi.org/10.1021/ci700332kopenalex-snapshot
The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)
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
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Structural Interpretation of Activity Cliffs Revealed by Systematic Analysis of Structure−Activity Relationships in Analog Series
inferredcites →https://doi.org/10.1021/ci900264nopenalex-snapshot
Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool
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/jm0104668openalex-snapshot
Feature Selection for Structure−Activity Correlation Using Binary Particle Swarms
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Identification of Selective, Nonpeptidic Nitrile Inhibitors of Cathepsin S Using the Substrate Activity Screening Method
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Characterization and Optimization of Selective, Nonpeptidic Inhibitors of Cathepsin S with an Unprecedented Binding Mode
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SAR Index: Quantifying the Nature of Structure−Activity Relationships
inferredcites →https://doi.org/10.1021/jm070845mopenalex-snapshot
SAR Maps: A New SAR Visualization Technique for Medicinal Chemists
inferredcites →https://doi.org/10.1021/jm1004495openalex-snapshot
Scaffold Explorer: An Interactive Tool for Organizing and Mining Structure−Activity Data Spanning Multiple Chemotypes
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
inferredcites →https://doi.org/10.1021/jm900107bopenalex-snapshot
Exploration of Structure−Activity Relationship Determinants in Analogue Series
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
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The Properties of Known Drugs. 1. Molecular Frameworks
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Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regression
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Drug research: myths, hype and reality
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Broadening access to electronic healthcare databases
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A self-organizing principle for learning nonlinear manifolds
inferredcites →https://doi.org/10.1080/10629360290014296openalex-snapshot
Variable selection for QSAR by artificial ant colony systems
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Proteases involved in MHC dass II antigen presentation
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The role of lysosomal proteinases in MHC class Il‐mediated antigen processing and presentation
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A QSAR Model of hERG Binding Using a Large, Diverse, and Internally Consistent Training Set
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Cathepsin S inhibitors
inferredcites →https://doi.org/10.1517/14728222.12.3.291openalex-snapshot
Cysteine cathepsin S as an immunomodulatory target: present and future trends
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Recent Advances in the Design of Cathepsin S Inhibitors

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
inferred← citeshttps://doi.org/10.1002/9781118742785.ch10openalex-snapshot
EXPLORATION OF STRUCTURE–ACTIVITY RELATIONSHIPS (SARs) AND TRANSFER OF KEY ELEMENTS IN LEAD OPTIMIZATION
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Progress in the Analysis of Multiple Activity Profile of Screening Data Using Computational Approaches
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Exploring structure–activity data using the landscape paradigm
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On Exploring Structure–Activity Relationships
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Quantitative Structure-Epigenetic Activity Relationships
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Chemoinformatics: A view of the field and current trends in method development
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Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations
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Efficient Substructure Searching of Large Chemical Libraries: The ABCD Chemical Cartridge
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Library Enhancement through the Wisdom of Crowds
inferred← citeshttps://doi.org/10.1021/ci300033eopenalex-snapshot
Exploration of 3D Activity Cliffs on the Basis of Compound Binding Modes and Comparison of 2D and 3D Cliffs
inferred← citeshttps://doi.org/10.1021/ci300288fopenalex-snapshot
Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds
inferred← citeshttps://doi.org/10.1021/ci300362xopenalex-snapshot
Scanning Structure–Activity Relationships with Structure–Activity Similarity and Related Maps: From Consensus Activity Cliffs to Selectivity Switches
inferred← citeshttps://doi.org/10.1021/ci400192yopenalex-snapshot
Rapid Scanning Structure–Activity Relationships in Combinatorial Data Sets: Identification of Activity Switches
inferred← citeshttps://doi.org/10.1021/jm201362hopenalex-snapshot
Directed R-Group Combination Graph: A Methodology To Uncover Structure–Activity Relationship Patterns in a Series of Analogues
inferred← citeshttps://doi.org/10.1021/jm201706bopenalex-snapshot
Exploring Activity Cliffs in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/jm401120gopenalex-snapshot
Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/jm501391gopenalex-snapshot
AnalogExplorer: A New Method for Graphical Analysis of Analog Series and Associated Structure–Activity Relationship Information
inferred← citeshttps://doi.org/10.1039/c1ra00924aopenalex-snapshot
Methods for SAR visualization
inferred← citeshttps://doi.org/10.1111/cbdd.12115openalex-snapshot
Activity Cliffs: Facts or Artifacts?
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Toward an Efficient Approach to Identify Molecular Scaffolds Possessing Selective or Promiscuous Compounds
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An Overview of the Challenges in Designing, Integrating, and Delivering BARD: A Public Chemical-Biology Resource and Query Portal for Multiple Organizations, Locations, and Disciplines
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AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series
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Cheminformatics and artificial intelligence for accelerating agrochemical discovery
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Fast Modeling of Binding Affinities by Means of Superposing Significant Interaction Rules (SSIR) Method
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Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications
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Chemoinformatic Characterization of Activity and Selectivity Switches of Antiprotozoal Compounds
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