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Everything about Molecule mining
Data mining for patterns in molecule data
Molecule mining is the process of data mining, or extracting and discovering patterns, as applied to molecules. Since molecules may be represented by molecular graphs, this is strongly related to graph mining and structured data mining. The main problem is how to represent molecules while discriminating the data instances. One way to do this is chemical similarity metrics, which has a long tradition in the field of cheminformatics. Wikipedia →
🧭 Start here: a 6-step reading path
- Read the overview: Molecule miningA 5-minute orientation
- Skim a recent paper: Semisupervised Learning to Boost hERG, Nav1.5, and Cav1.2 Cardiac Ion Channel Toxicity Prediction by Mining a Large Unlabeled Small Molecule Data SetInfluential work since 2022
- Pick up a classic book: Mass Spectrometry for Drug Discovery and Drug DevelopmentThe most-reprinted book on the subject
- Read the landmark paper: Mining small-molecule screens to repurpose drugsCited 86 times
- Go sideways: Chemical similarityA closely related topic
- Go sideways: Chemical databaseA closely related topic
📖 Definitions
No dictionary entry for this exact phrase.
🗂️ The subject at a glance
🏆 Landmark papers (most cited)
Mining small-molecule screens to repurpose drugs
Structural Interaction Fingerprints: A New Approach to Organizing, Mining, Analyzing, and Designing Protein–Small Molecule Complexes
Data Mining a Small Molecule Drug Screening Representative Subset from NIH PubChem
EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities
Crystallographic mining of ASK1 regulators to unravel the intricate PPI interfaces for the discovery of small molecule
Data mining for materials design: A computational study of single molecule magnet
Probabilistic Substructure Mining From Small‐Molecule Screens
Discovery of a Hybrid Molecule with Phytotoxic Activity by Genome Mining, Heterologous Expression, and OSMAC Strategy
🆕 Influential since 2022
Semisupervised Learning to Boost hERG, Nav1.5, and Cav1.2 Cardiac Ion Channel Toxicity Prediction by Mining a Large Unlabeled Small Molecule Data Set
A data mining assisted designing of quinoxaline-based small molecule acceptors for photovoltaic applications and quantum chemical calculations assisted molecular characterization
Minimum Description Length-Driven Fragment Mining for Pretraining Molecule Property Prediction Model
📚 Books worth reading
- 📕Mass Spectrometry for Drug Discovery and Drug DevelopmentWalter A. Korfmacher · 2012
- 📕Polypharmacology in drug discoveryJens-Uwe Peters · 2011
Algorithms in computational molecular biologyMourad Elloumi · 2010
Carbohydrates in Sustainable Development IIAmélia P. Rauter, Pierre Vogel · 2010
The handbook of plant mutation screeningKhalid Meksem · 2009
The California Naturalist HandbookGreg de Nevers · 2013
Black Sea Energy Resource Development and Hydrogen Energy ProblemsAyfer Veziroğlu · 2013
Advanced Machine Learning Technologies and ApplicationsAboul Ella Hassanien · 2012
Ranked by number of editions on Open Library, a rough measure of how lasting a book is.
🔗 Related topics
- Chemical similarity Chemical similarity (or molecular similarity) refers to the similarity of chemical elements, molecules or chemical compounds with respect to either structural…
- Chemical database A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures, spectra…
- Quantitative structure–activity relationship Quantitative structure–activity relationship (QSAR) models are regression or classification models used in the chemical and biological sciences and engineering…
- Cheminformatics Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called…
- Substructure search Substructure search (SSS) is a method to retrieve from a database only those chemicals matching a pattern of atoms and bonds which a user specifies. It…
- JOELib JOELib is computer software, a chemical expert system used mainly to interconvert chemical file formats. Because of its strong relationship to informatics…
- Chemical graph generator A chemical graph generator is a software package to generate computer representations of chemical structures adhering to certain boundary conditions. The…
- Matched molecular pair analysis Matched molecular pair analysis (MMPA) is a method in cheminformatics that compares the properties of two molecules that differ only by a single chemical…