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Design and Evaluation of Bonded Atom Pair Descriptors

https://doi.org/10.1021/ci900512g
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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.20173openalex-snapshot
A minimalist approach to fragment‐based ligand design using common rings and linkers: Application to kinase inhibitors
inferredcites →https://doi.org/10.1007/978-1-4419-9863-7_100015openalex-snapshot
Mathematical Theory of Communication
inferredcites →https://doi.org/10.1016/0020-0271(73)90059-4openalex-snapshot
A method for the automatic classification of chemical structures
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/10.1021/c160050a013openalex-snapshot
Strategic Considerations in the Design of a Screening System for Substructure Searches of Chemical Structure Files
inferredcites →https://doi.org/10.1021/ci00014a001openalex-snapshot
Substructure searching methods: Old and new
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ci00049a008openalex-snapshot
Implementation of nearest-neighbor searching in an online chemical structure search system
inferredcites →https://doi.org/10.1021/ci00054a008openalex-snapshot
Topological torsion: a new molecular descriptor for SAR applications. Comparison with other descriptors
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/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci049847vopenalex-snapshot
PowerMV: A Software Environment for Molecular Viewing, Descriptor Generation, Data Analysis and Hit Evaluation
inferredcites →https://doi.org/10.1021/ci0498719openalex-snapshot
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
inferredcites →https://doi.org/10.1021/ci700314xopenalex-snapshot
Balancing the Influence of Molecular Complexity on Fingerprint Similarity Searching
inferredcites →https://doi.org/10.1021/ci950275bopenalex-snapshot
Chemical Similarity Using Geometric Atom Pair Descriptors
inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
Chemical Similarity Searching
inferredcites →https://doi.org/10.1021/jm0400101openalex-snapshot
Control of Hepatitis C: A Medicinal Chemistry Perspective
inferredcites →https://doi.org/10.1039/j39710003702openalex-snapshot
Analysis of structural characteristics of chemical compounds in a large computer-based file. Part II. Atom-centred fragments
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00784.xopenalex-snapshot
Methods for Computer‐Aided Chemical Biology. Part 4: Selectivity Searching for Ion Channel Ligands and Mapping of Molecular Fragments as Selectivity Markers

What points at this work

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

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Virtual Screening Methods
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New Opportunity: Machine Learning for Polymer Materials Design and Discovery
inferred← citeshttps://doi.org/10.1002/wcms.1148openalex-snapshot
In silico applications of bioisosterism in contemporary medicinal chemistry practice
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.cej.2026.176113openalex-snapshot
Machine learning-assisted property prediction and virtual screening of polyimides for flexible electronic applications
inferred← citeshttps://doi.org/10.1016/j.chemolab.2017.08.003openalex-snapshot
PyDescriptor: A new PyMOL plugin for calculating thousands of easily understandable molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.ddtec.2012.06.003openalex-snapshot
Molecular crime scene investigation – dusting for fingerprints
inferred← citeshttps://doi.org/10.1021/acsomega.3c09744openalex-snapshot
Toward Quantum-Informed Atom Pairs
inferred← citeshttps://doi.org/10.1021/ci300306aopenalex-snapshot
Prediction of Activity Cliffs Using Support Vector Machines
inferred← citeshttps://doi.org/10.1186/1758-2946-3-50openalex-snapshot
2D-Qsar for 450 types of amino acid induction peptides with a novel substructure pair descriptor having wider scope
inferred← citeshttps://doi.org/10.1186/1758-2946-4-13openalex-snapshot
Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2
inferred← citeshttps://doi.org/10.3390/molecules21020175openalex-snapshot
Self Organizing Map-Based Classification of Cathepsin k and S Inhibitors with Different Selectivity Profiles Using Different Structural Molecular Fingerprints: Design and Application for Discovery of Novel Hits
inferred← citeshttps://doi.org/10.3390/molecules27072331openalex-snapshot
Introducing a Chemically Intuitive Core-Substituent Fingerprint Designed to Explore Structural Requirements for Effective Similarity Searching and Machine Learning
inferred← citeshttps://doi.org/10.4155/fmc.12.126openalex-snapshot
Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance
inferred← citeshttps://doi.org/10.6026/97320630008498openalex-snapshot
An alphabetic code based atomic level molecular similarity search in databases
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