Analyzing Learned Molecular Representations for Property Prediction

Article Properties
  • Language
    English
  • DOI (url)
    10.1021/acs.jcim.9b00237
  • Publication Date
    2019/07/30
  • Journal
    Journal of Chemical Information and Modeling
  • Indian UGC (journal)
  • Refrences
    65
  • Citations
    659
  • Kevin Yang Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, Massachusetts 02139, United States
  • Kyle Swanson Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, Massachusetts 02139, United States ORCID
  • Wengong Jin Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, Massachusetts 02139, United States
  • Connor Coley Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02139, United States ORCID
  • Philipp Eiden BASF SE, Ludwigshafen 67063, Germany
  • Hua Gao Amgen Inc., Cambridge, Massachusetts 02141, United States
  • Angel Guzman-Perez Amgen Inc., Cambridge, Massachusetts 02141, United States
  • Timothy Hopper Amgen Inc., Cambridge, Massachusetts 02141, United States
  • Brian Kelley Novartis Institutes for BioMedical Research, Cambridge, Massachusetts 02139, United States
  • Miriam Mathea BASF SE, Ludwigshafen 67063, Germany
  • Andrew Palmer BASF SE, Ludwigshafen 67063, Germany
  • Volker Settels BASF SE, Ludwigshafen 67063, Germany
  • Tommi Jaakkola Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, Massachusetts 02139, United States
  • Klavs Jensen Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02139, United States ORCID
  • Regina Barzilay Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, Massachusetts 02139, United States
Journal Categories
Medicine
Therapeutics
Pharmacology
Science
Chemistry
Science
Chemistry
General
Including alchemy
Science
Mathematics
Instruments and machines
Electronic computers
Computer science
Science
Science (General)
Cybernetics
Information theory
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Refrences
Title Journal Journal Categories Citations Publication Date
Title 2017
Title Journal of Machine Learning Research
  • Technology: Mechanical engineering and machinery
  • Science: Mathematics: Instruments and machines: Electronic computers. Computer science
  • Technology: Mechanical engineering and machinery
  • Technology: Electrical engineering. Electronics. Nuclear engineering: Electronics
  • Science: Mathematics: Instruments and machines: Electronic computers. Computer science
 2011
Title 2006
Title 2017
Title 2017
Citations
Title Journal Journal Categories Citations Publication Date
ToxMPNN: A deep learning model for small molecule toxicity prediction

 Journal of Applied Toxicology
  • Medicine: Public aspects of medicine: Toxicology. Poisons
  • Medicine: Public aspects of medicine: Toxicology. Poisons
 2024
Kinetic solubility: Experimental and machine‐learning modeling perspectives

 Molecular Informatics
  • Medicine: Therapeutics. Pharmacology
  • Science: Mathematics: Instruments and machines: Electronic computers. Computer science
  • Medicine: Medicine (General): Computer applications to medicine. Medical informatics
  • Science: Biology (General)
  • Science: Chemistry: Analytical chemistry
  • Medicine: Public aspects of medicine: Toxicology. Poisons
 2024
Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies Molecular Diversity
  • Science: Chemistry
  • Medicine: Therapeutics. Pharmacology
  • Science: Chemistry: General. Including alchemy
  • Science: Biology (General)
  • Science: Chemistry
  • Medicine: Public aspects of medicine: Toxicology. Poisons
 2024
Machine learning models to predict ligand binding affinity for the orexin 1 receptor Artificial Intelligence Chemistry 2024
Hidden descriptors: Using statistical treatments to generate better descriptor sets Artificial Intelligence Chemistry 2024
Citations Analysis
Category Category Repetition
Science: Chemistry346
Science: Mathematics: Instruments and machines: Electronic computers. Computer science266
Science: Chemistry: General. Including alchemy246
Medicine: Therapeutics. Pharmacology161
Science: Science (General): Cybernetics: Information theory135
Science: Biology (General)132
Science: Chemistry: Organic chemistry: Biochemistry79
Medicine: Medicine (General): Computer applications to medicine. Medical informatics78
Medicine: Public aspects of medicine: Toxicology. Poisons63
Science: Science (General)54
Science: Chemistry: Physical and theoretical chemistry51
Science: Chemistry: Analytical chemistry37
Technology: Chemical technology: Chemical engineering35
Technology: Technology (General): Industrial engineering. Management engineering: Information technology35
Science31
Science: Physics: Atomic physics. Constitution and properties of matter30
Technology: Electrical engineering. Electronics. Nuclear engineering: Electronics26
Technology: Chemical technology: Biotechnology24
Technology: Mechanical engineering and machinery22
Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of materials22
Science: Mathematics: Instruments and machines: Electronic computers. Computer science: Computer software19
Technology: Chemical technology17
Science: Physics17
Technology: Electrical engineering. Electronics. Nuclear engineering: Electronics: Computer engineering. Computer hardware15
Technology: Engineering (General). Civil engineering (General)13
Medicine: Medicine (General): Medical technology13
Medicine: Medicine (General)13
Technology: Environmental technology. Sanitary engineering12
Science: Chemistry: Organic chemistry12
Science: Biology (General): Ecology11
Medicine11
Geography. Anthropology. Recreation: Environmental sciences9
Science: Microbiology9
Technology: Chemical technology: Polymers and polymer manufacture7
Technology: Electrical engineering. Electronics. Nuclear engineering: Electric apparatus and materials. Electric circuits. Electric networks7
Science: Biology (General): Genetics5
Technology: Electrical engineering. Electronics. Nuclear engineering: Telecommunication5
Science: Biology (General): Cytology5
Medicine: Internal medicine: Neurosciences. Biological psychiatry. Neuropsychiatry4
Technology: Engineering (General). Civil engineering (General): Environmental engineering4
Science: Chemistry: Crystallography4
Social Sciences: Industries. Land use. Labor: Special industries and trades: Energy industries. Energy policy. Fuel trade4
Technology: Electrical engineering. Electronics. Nuclear engineering3
Technology: Mining engineering. Metallurgy3
Science: Physics: Heat: Thermodynamics2
Technology: Manufactures: Production management. Operations management2
Technology: Environmental technology. Sanitary engineering: Environmental pollution2
Science: Geology2
Technology: Technology (General): Industrial engineering. Management engineering2
Technology: Mechanical engineering and machinery: Renewable energy sources1
Medicine: Internal medicine: Neoplasms. Tumors. Oncology. Including cancer and carcinogens1
Agriculture1
Agriculture: Agriculture (General)1
Technology: Home economics: Nutrition. Foods and food supply1
Science: Mathematics: Probabilities. Mathematical statistics1
Medicine: Internal medicine: Special situations and conditions: Geriatrics1
Medicine: Internal medicine1
Geography. Anthropology. Recreation: Geography (General)1
Medicine: Internal medicine: Special situations and conditions: Industrial medicine. Industrial hygiene1
Medicine: Pharmacy and materia medica1
Technology1
The category Science: Chemistry 346 is the most commonly referenced area in studies that cite this article. The first research to cite this article was titled Efficient molecular encoders for virtual screening and was published in 2019. The most recent citation comes from a 2024 study titled Eravacycline, an antibacterial drug, repurposed for pancreatic cancer therapy: insights from a molecular-based deep learning model. This article reached its peak citation in 2023, with 238 citations. It has been cited in 218 different journals, 20% of which are open access. Among related journals, the Journal of Chemical Information and Modeling cited this research the most, with 92 citations. The chart below illustrates the annual citation trends for this article.
Citations used this article by year