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Simple Idea to Generate Fragment and Pharmacophore Descriptors and Their Implications in Chemical Informatics

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What this work says

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

inferredcites →https://doi.org/10.1021/ci00001a012openalex-snapshot
The electrotopological state: structure information at the atomic level for molecular graphs
inferredcites →https://doi.org/10.1021/ci00010a009openalex-snapshot
Automatic identification of molecular similarity using reduced-graph representation of chemical structure
inferredcites →https://doi.org/10.1021/ci00014a001openalex-snapshot
Substructure searching methods: Old and new
inferredcites →https://doi.org/10.1021/ci00021a031openalex-snapshot
Stochastic Generator of Chemical Structure. 1. Application to the Structure Elucidation of Large Molecules
inferredcites →https://doi.org/10.1021/ci010315dopenalex-snapshot
Novel Methods for the Prediction of logP, pKa, and logD
inferredcites →https://doi.org/10.1021/ci020345wopenalex-snapshot
The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies
inferredcites →https://doi.org/10.1021/ci020386sopenalex-snapshot
Predicting pKaby Molecular Tree Structured Fingerprints and PLS
inferredcites →https://doi.org/10.1021/ci034207yopenalex-snapshot
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
inferredcites →https://doi.org/10.1021/ci990307lopenalex-snapshot
Prediction of Physicochemical Parameters by Atomic Contributions
inferredcites →https://doi.org/10.1021/ja00465a041openalex-snapshot
Computer-aided interpretation of mass spectra. 20. Molecular structure comparison program for the identification of maximal common substructures
inferredcites →https://doi.org/10.1021/jm00334a001openalex-snapshot
A Mathematical Contribution to Structure-Activity Studies
inferredcites →https://doi.org/10.1021/mp700124eopenalex-snapshot
hERG Classification Model Based on a Combination of Support Vector Machine Method and GRIND Descriptors
inferredcites →https://doi.org/10.1023/a:1009715923555openalex-snapshot
A Tutorial on Support Vector Machines for Pattern Recognition
inferredcites →https://doi.org/10.1023/a:1010933404324openalex-snapshot
Random Forests
inferredcites →https://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferredcites →https://doi.org/10.1145/1102351.1102399openalex-snapshot
A support vector method for multivariate performance measures
inferredcites →https://doi.org/10.2174/138620709788167953openalex-snapshot
Reverse Fingerprinting and Mutual Information-Based Activity Labeling and Scoring (MIBALS)

What points at this work

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

inferred← citeshttps://doi.org/10.1002/cjoc.201180351openalex-snapshot
Application of a Novel Ant Algorithm Termed Continuous Gridded in Aidded Drug Design
inferred← citeshttps://doi.org/10.1007/978-1-4939-2486-8_6openalex-snapshot
Protocol for Fragment Hopping
inferred← citeshttps://doi.org/10.1007/978-3-031-67841-7_2openalex-snapshot
Hierarchy of Descriptors: From Topology to Bio-descriptors
inferred← citeshttps://doi.org/10.1007/978-3-642-19922-6openalex-snapshot
Ion Channels and Their Inhibitors
inferred← citeshttps://doi.org/10.1007/978-3-642-19922-6_7openalex-snapshot
Prediction of hERG Channel Inhibition Using In Silico Techniques
inferred← citeshttps://doi.org/10.1016/b978-1-68108-198-4.50010-2openalex-snapshot
Mathematical (Structural) Descriptors in QSAR: Applications in Drug Design and Environmental Toxicology
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.2010.11.010openalex-snapshot
Fragment library design: efficiently hunting drugs in chemical space
inferred← citeshttps://doi.org/10.1093/database/baw002openalex-snapshot
NALDB: nucleic acid ligand database for small molecules targeting nucleic acid
inferred← citeshttps://doi.org/10.1142/9789812790385_0005openalex-snapshot
Molecule Structure Based Searching and Comparison
inferred← citeshttps://doi.org/10.1517/17460441.2013.767795openalex-snapshot
Recent advances in pharmacophore modeling and its application to anti-influenza drug discovery
inferred← citeshttps://doi.org/10.4155/fmc.12.126openalex-snapshot
Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance
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