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2D Depiction of Fragment Hierarchies

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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/prot.22234openalex-snapshot

Protonate3D: Assignment of ionization states and hydrogen coordinates to macromolecular structures

inferredcites →https://doi.org/10.1007/s11030-006-9039-zopenalex-snapshot

Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance

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/ci050550mopenalex-snapshot

2D Structure Depiction

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/ci600427xopenalex-snapshot

Radial Clustergrams: Visualizing the Aggregate Properties of Hierarchical Clusters

inferredcites →https://doi.org/10.1021/ci7001473openalex-snapshot

2D Depiction of Protein−Ligand Complexes

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

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

inferredcites →https://doi.org/10.1021/ci800020sopenalex-snapshot

Core Trees and Consensus Fragment Sequences for Molecular Representation and Similarity Analysis

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/ci900264nopenalex-snapshot

Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool

inferredcites →https://doi.org/10.1021/jm049032dopenalex-snapshot

HierS: Hierarchical Scaffold Clustering Using Topological Chemical Graphs

inferredcites →https://doi.org/10.1021/jm0497141openalex-snapshot

A Comparison of Methods for Modeling Quantitative 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/jm800515ropenalex-snapshot

Formal Concept Analysis for the Identification of Molecular Fragment Combinations Specific for Active and Highly Potent Compounds

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/jm801098aopenalex-snapshot

Detection and Assignment of Common Scaffolds in Project Databases of Lead Molecules

inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot

The Properties of Known Drugs. 1. Molecular Frameworks

inferredcites →https://doi.org/10.1021/jm9705420openalex-snapshot

Synthesis and Biological Activities of Tricyclic Conformationally Restricted Tetrahydropyrido Annulated Furo[2,3-d]pyrimidines as Inhibitors of Dihydrofolate Reductases

inferredcites →https://doi.org/10.1038/nchembio0807-442openalex-snapshot

Scaffold composition and biological relevance of screening libraries

inferredcites →https://doi.org/10.1128/aac.35.7.1348openalex-snapshot

Pneumocystis carinii dihydrofolate reductase used to screen potential antipneumocystis drugs

inferredcites →https://doi.org/10.1128/aac.39.1.79openalex-snapshot

Structure-activity and structure-selectivity studies on diaminoquinazolines and other inhibitors of Pneumocystis carinii and Toxoplasma gondii dihydrofolate reductase

inferredcites →https://doi.org/10.1128/aac.45.12.3293-3303.2001openalex-snapshot

Dicyclic and Tricyclic Diaminopyrimidine Derivatives as Potent Inhibitors of Cryptosporidium parvum Dihydrofolate Reductase: Structure-Activity and Structure-Selectivity Correlations

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9781119282594.ch14openalex-snapshot

Developing Next Generation Tools for Computational Toxicology

inferred← citeshttps://doi.org/10.1002/9783527645121.ch7openalex-snapshot

Structural‐Similarity‐Based Approaches for the Development of Clustering and QSPR/QSAR Models in Chemical Databases

inferred← citeshttps://doi.org/10.1002/med.21255openalex-snapshot

Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update

inferred← citeshttps://doi.org/10.1002/minf.201100078openalex-snapshot

Rule‐Based Classification of Chemical Structures by Scaffold

inferred← citeshttps://doi.org/10.1007/s11030-015-9592-4openalex-snapshot

Fragment virtual screening based on Bayesian categorization for discovering novel VEGFR-2 scaffolds

inferred← citeshttps://doi.org/10.1016/j.bmc.2012.04.062openalex-snapshot

Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series

inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00069openalex-snapshot

UNICON: A Powerful and Easy-to-Use Compound Library Converter

inferred← citeshttps://doi.org/10.1021/acs.macromol.3c01378openalex-snapshot

Machine Translation between BigSMILES Line Notation and Chemical Structure Diagrams

inferred← citeshttps://doi.org/10.1021/ci100484zopenalex-snapshot

Analysis and Study of Molecule Data Sets Using Snowflake Diagrams of Weighted Maximum Common Subgraph Trees

inferred← citeshttps://doi.org/10.1021/ci2001428openalex-snapshot

Scaffold Diversity of Exemplified Medicinal Chemistry Space

inferred← citeshttps://doi.org/10.1021/ci4004464openalex-snapshot

Construction and Use of Fragment-Augmented Molecular Hasse Diagrams

inferred← citeshttps://doi.org/10.1186/1758-2946-2-8openalex-snapshot

Basic primitives for molecular diagram sketching

inferred← citeshttps://doi.org/10.1186/1758-2946-4-s1-o4openalex-snapshot

Aligning chemical structure diagrams with local search

inferred← citeshttps://doi.org/10.1186/s13321-015-0057-7openalex-snapshot

Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data

inferred← citeshttps://doi.org/10.1186/s13321-017-0212-4openalex-snapshot

Comparative analyses of structural features and scaffold diversity for purchasable compound libraries

inferred← citeshttps://doi.org/10.1186/s13321-022-00656-xopenalex-snapshot

Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

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