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Combining Horizontal and Vertical Substructure Relationships in Scaffold Hierarchies for Activity Prediction

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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

inferredcites →https://doi.org/10.1002/ange.200906555openalex-snapshot

A Scaffold‐Tree‐Merging Strategy for Prospective Bioactivity Annotation of γ‐Pyrones

inferredcites →https://doi.org/10.1002/cmdc.200900419openalex-snapshot

Scaffold Distributions in Bioactive Molecules, Clinical Trials Compounds, and Drugs

inferredcites →https://doi.org/10.1002/cmdc.201000272openalex-snapshot

Structural and Potency Relationships between Scaffolds of Compounds Active against Human Targets

inferredcites →https://doi.org/10.1016/j.drudis.2006.12.003openalex-snapshot

Scaffold selection and scaffold hopping in lead generation: a medicinal chemistry perspective

inferredcites →https://doi.org/10.1021/cc990047kopenalex-snapshot

Definition of Templates within Combinatorial Libraries

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/ci050352vopenalex-snapshot

Assessing the Scaffold Diversity of Screening Libraries

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/ci970429iopenalex-snapshot

RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry

inferredcites →https://doi.org/10.1021/jm00120a002openalex-snapshot

Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonists

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

HierS: Hierarchical Scaffold Clustering Using Topological Chemical Graphs

inferredcites →https://doi.org/10.1021/jm0502900openalex-snapshot

Are Target-Family-Privileged Substructures Truly Privileged?

inferredcites →https://doi.org/10.1021/jm060217popenalex-snapshot

Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds

inferredcites →https://doi.org/10.1021/jm801513zopenalex-snapshot

Heteroaromatic Rings of the Future

inferredcites →https://doi.org/10.1021/jm9014229openalex-snapshot

Systematic Analysis of Public Domain Compound Potency Data Identifies Selective Molecular Scaffolds across Druggable Target Families

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

The Properties of Known Drugs. 1. Molecular Frameworks

inferredcites →https://doi.org/10.1021/jo8001276openalex-snapshot

Structural Diversity of Organic Chemistry. A Scaffold Analysis of the CAS Registry

inferredcites →https://doi.org/10.1038/nchembio.188openalex-snapshot

Bioactivity-guided mapping and navigation of chemical space

inferredcites →https://doi.org/10.1093/nar/gkl999openalex-snapshot

BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

inferredcites →https://doi.org/10.1093/nar/gkm958openalex-snapshot

DrugBank: a knowledgebase for drugs, drug actions and drug targets

inferredcites →https://doi.org/10.1101/gr.1239303openalex-snapshot

Cytoscape: A Software Environment for Integrated Models of Biomolecular Interaction Networks

inferredcites →https://doi.org/10.2174/138955706778742768openalex-snapshot

On Scaffolds and Hopping in Medicinal Chemistry

What points at this work

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

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

Rule‐Based Classification of Chemical Structures by Scaffold

inferred← citeshttps://doi.org/10.1002/minf.201300087openalex-snapshot

Visual Analysis of Biological Activity Data with Scaffold Hunter

inferred← citeshttps://doi.org/10.1007/978-94-017-9245-5_14openalex-snapshot

Exploring the Ligand-Protein Networks in Traditional Chinese Medicine: Current Databases, Methods and Applications

inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.030openalex-snapshot

Chemoinformatics: A view of the field and current trends in method development

inferred← citeshttps://doi.org/10.1016/j.jprot.2011.05.011openalex-snapshot

From in silico target prediction to multi-target drug design: Current databases, methods and applications

inferred← citeshttps://doi.org/10.1021/ci2000924openalex-snapshot

Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data

inferred← citeshttps://doi.org/10.1021/ci200179yopenalex-snapshot

Lessons Learned from Molecular Scaffold Analysis

inferred← citeshttps://doi.org/10.1093/bioinformatics/btw055openalex-snapshot

ASDB: a resource for probing protein functions with small molecules

inferred← citeshttps://doi.org/10.1155/2013/806072openalex-snapshot

Exploring the Ligand-Protein Networks in Traditional Chinese Medicine: Current Databases, Methods, and Applications

inferred← citeshttps://doi.org/10.1186/s13321-017-0198-yopenalex-snapshot

Analysis of drug–endogenous human metabolite similarities in terms of their maximum common substructures

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)

inferred← citeshttps://doi.org/10.12688/f1000research.1-11.v1openalex-snapshot

Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications

inferred← citeshttps://doi.org/10.12688/f1000research.3713.1openalex-snapshot

Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer

inferred← citeshttps://doi.org/10.3410/f1000research.1-11.v1openalex-snapshot

Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications

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