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Elucidation of Structure−Activity Relationship Pathways in Biological Screening Data

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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/bf01386390openalex-snapshot

A note on two problems in connexion with graphs

inferredcites →https://doi.org/10.1016/j.chembiol.2007.03.011openalex-snapshot

Molecular Similarity Analysis Uncovers Heterogeneous Structure-Activity Relationships and Variable Activity Landscapes

inferredcites →https://doi.org/10.1016/j.drudis.2007.01.011openalex-snapshot

Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches

inferredcites →https://doi.org/10.1016/s0959-440x(03)00031-9openalex-snapshot

Biological networks

inferredcites →https://doi.org/10.1016/s1359-6446(05)03369-6openalex-snapshot

Global properties of biological networks

inferredcites →https://doi.org/10.1016/s1359-6446(99)01373-2openalex-snapshot

Visual exploration of HTS databases: bridging the gap between chemistry and biology

inferredcites →https://doi.org/10.1016/s1367-5931(00)00219-2openalex-snapshot

Visual and computational analysis of structure–activity relationships in high-throughput screening data

inferredcites →https://doi.org/10.1021/ci0000631openalex-snapshot

LeadScope: Software for Exploring Large Sets of Screening Data

inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot

On Outliers and Activity CliffsWhy QSAR Often Disappoints

inferredcites →https://doi.org/10.1021/ci7004093openalex-snapshot

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

inferredcites →https://doi.org/10.1021/ci8000259openalex-snapshot

Quantifying the Relationships among Drug Classes

inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot

Chemical Similarity Searching

inferredcites →https://doi.org/10.1021/jm0705713openalex-snapshot

SAR Index: Quantifying the Nature of Structure−Activity Relationships

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/10.1023/a:1027221424359openalex-snapshot

Similarity and Dissimilarity: A Medicinal Chemist's View

inferredcites →https://doi.org/10.1038/nbt1186openalex-snapshot

Statistical practice in high-throughput screening data analysis

inferredcites →https://doi.org/10.1038/nbt1228openalex-snapshot

Global mapping of pharmacological space

inferredcites →https://doi.org/10.1038/nbt1338openalex-snapshot

Drug—target network

inferredcites →https://doi.org/10.1080/01621459.1963.10500845openalex-snapshot

Hierarchical Grouping to Optimize an Objective Function

inferredcites →https://doi.org/10.1177/1087057104271957openalex-snapshot

Evaluating Real-Life High-Throughput Screening Data

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9781118618110.ch16openalex-snapshot

Structure–Activity Relationship Data Analysis: Activity Landscapes and Activity Cliffs

inferred← citeshttps://doi.org/10.1002/cmdc.200900222openalex-snapshot

Systematic Extraction of Structure–Activity Relationship Information from Biological Screening Data

inferred← citeshttps://doi.org/10.1002/wcms.1087openalex-snapshot

Exploring structure–activity data using the landscape paradigm

inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_3openalex-snapshot

The Ups and Downs of Structure–Activity Landscapes

inferred← citeshttps://doi.org/10.1007/978-1-62703-342-8_6openalex-snapshot

On Exploring Structure–Activity Relationships

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Analysis of surface area features of structurally diverse molecules for Bcr/Abl kinase inhibitory activity and antiproliferative activity

inferred← citeshttps://doi.org/10.1016/j.cbpa.2010.03.017openalex-snapshot

Cheminformatics approaches to analyze diversity in compound screening libraries

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Structural analysis of α-glucosidase inhibitors by validated QSAR models using topological and hydrophobicity based descriptors

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Integrative in Silico modeling for mTOR inhibition: From ridge classifiers to descriptor-free deep neural networks

inferred← citeshttps://doi.org/10.1016/j.ddtec.2013.01.002openalex-snapshot

Large-scale SAR analysis

inferred← citeshttps://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

inferred← citeshttps://doi.org/10.1021/ci100197bopenalex-snapshot

Similarity−Potency Trees: A Method to Search for SAR Information in Compound Data Sets and Derive SAR Rules

inferred← citeshttps://doi.org/10.1021/ci100505mopenalex-snapshot

SAR Monitoring of Evolving Compound Data Sets Using Activity Landscapes

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/ci900416aopenalex-snapshot

SARANEA: A Freely Available Program To Mine Structure−Activity and Structure−Selectivity Relationship Information in Compound Data Sets

inferred← citeshttps://doi.org/10.1021/jm100933wopenalex-snapshot

Activity Landscape Representations for Structure−Activity Relationship Analysis

inferred← citeshttps://doi.org/10.1039/c0md00165aopenalex-snapshot

Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

inferred← citeshttps://doi.org/10.1080/1062936x.2011.623318openalex-snapshot

Classification of anti-HIV compounds using counterpropagation artificial neural networks and decision trees

inferred← citeshttps://doi.org/10.1080/1062936x.2012.666264openalex-snapshot

Analysis of van der Waals surface area properties for human ether-a-go-go-related gene blocking activity: computational study on structurally diverse compounds

inferred← citeshttps://doi.org/10.1093/toxsci/kft210openalex-snapshot

Chemoinformatics Profiling of Ionic Liquids—Uncovering Structure-Cytotoxicity Relationships With Network-like Similarity Graphs

inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01256.xopenalex-snapshot

Exploring SAR Continuity in the Vicinity of Activity Cliffs

inferred← citeshttps://doi.org/10.1186/1758-2946-2-s1-p22openalex-snapshot

Systematic extraction of structure-activity relationship information from biological screening data

inferred← citeshttps://doi.org/10.1517/17425255.2011.602066openalex-snapshot

Challenges for computational structure–activity modelling for predicting chemical toxicity: future improvements?

inferred← citeshttps://doi.org/10.4155/fmc.09.41openalex-snapshot

Systematic Computational Analysis of Structure–Activity Relationships: Concepts, Challenges and Recent Advances

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