Predicting olfactory perception from chemical structure

Posted on Mar 15, 2016

 

Predicting olfactory perception from chemical structure

Chung Wen Yu , Yusuke Ihara , Joel Mainland

PRESENTED AT 8th Annual RECOMB/ISCB Conference on Regulatory and Systems Genomics, with DREAM Challenges 2015

dream olfaction challenge poster

 

A fundamental problem in systems neuroscience is mapping the physical properties of a stimulus to perceptual characteristics. In vision, wavelength translates into color; in audition, frequency translates into pitch. In olfaction, however, the translation of physicochemical properties of an odorant to odor perception remains unclear. The DREAM Olfaction Challenge asked competitors to build quantitative models that predict odor intensity, odor pleasantness, and 19 odor character descriptors from molecular structure using a dataset where 49 untrained human subjects rated 476 odorants. Preceding this challenge, two published models (Khan et al., 2007; Kermen et al., 2011) predicted odor pleasantness from chemical structure.  These models successfully predicted odor pleasantness in this dataset (r = 0.49, p < 0.001; r = 0.29, p < 0.001). We built models for all 21 descriptors using the Extremely Randomized Trees algorithm in R.  Our model outperformed previously published models for predicting pleasantness (r = 0.65, p < 0.001).  We found that our intensity model relied largely on physicochemical features underlying the partitioning of odors between air phase and the receptor binding pocket.  In contrast, our models of “burnt” and “bakery” relied heavily on fingerprint similarity to trained target odors as a form of template matching, rather than isolating particular physicochemical features.

About Author

Wendy Yu

As a biologist, Wendy believes in evidence-base analysis, and is passionate about data. Wendy graduated from the University of Pennsylvania in 2013 with a Masters in Biotechnology. While pursuing a career as a biologist Wendy quickly realized that...
View all posts by Wendy Yu >

Leave a Comment

No comments found.

View Posts by Categories


Our Recent Popular Posts


View Posts by Tags

#python #trainwithnycdsa 2019 2020 Revenue 3-points agriculture air quality airbnb airline alcohol Alex Baransky algorithm alumni Alumni Interview Alumni Reviews Alumni Spotlight alumni story Alumnus ames dataset ames housing dataset apartment rent API Application artist aws bank loans beautiful soup Best Bootcamp Best Data Science 2019 Best Data Science Bootcamp Best Data Science Bootcamp 2020 Best Ranked Big Data Book Launch Book-Signing bootcamp Bootcamp Alumni Bootcamp Prep boston safety Bundles cake recipe California Cancer Research capstone car price Career Career Day citibike classic cars classpass clustering Coding Course Demo Course Report covid 19 credit credit card crime frequency crops D3.js data data analysis Data Analyst data analytics data for tripadvisor reviews data science Data Science Academy Data Science Bootcamp Data science jobs Data Science Reviews Data Scientist Data Scientist Jobs data visualization database Deep Learning Demo Day Discount disney dplyr drug data e-commerce economy employee employee burnout employer networking environment feature engineering Finance Financial Data Science fitness studio Flask flight delay gbm Get Hired ggplot2 googleVis H20 Hadoop hallmark holiday movie happiness healthcare frauds higgs boson Hiring hiring partner events Hiring Partners hotels housing housing data housing predictions housing price hy-vee Income Industry Experts Injuries Instructor Blog Instructor Interview insurance italki Job Job Placement Jobs Jon Krohn JP Morgan Chase Kaggle Kickstarter las vegas airport lasso regression Lead Data Scienctist Lead Data Scientist leaflet league linear regression Logistic Regression machine learning Maps market matplotlib Medical Research Meet the team meetup methal health miami beach movie music Napoli NBA netflix Networking neural network Neural networks New Courses NHL nlp NYC NYC Data Science nyc data science academy NYC Open Data nyc property NYCDSA NYCDSA Alumni Online Online Bootcamp Online Training Open Data painter pandas Part-time performance phoenix pollutants Portfolio Development precision measurement prediction Prework Programming public safety PwC python Python Data Analysis python machine learning python scrapy python web scraping python webscraping Python Workshop R R Data Analysis R language R Programming R Shiny r studio R Visualization R Workshop R-bloggers random forest Ranking recommendation recommendation system regression Remote remote data science bootcamp Scrapy scrapy visualization seaborn seafood type Selenium sentiment analysis sentiment classification Shiny Shiny Dashboard Spark Special Special Summer Sports statistics streaming Student Interview Student Showcase SVM Switchup Tableau teachers team team performance TensorFlow Testimonial tf-idf Top Data Science Bootcamp Top manufacturing companies Transfers tweets twitter videos visualization wallstreet wallstreetbets web scraping Weekend Course What to expect whiskey whiskeyadvocate wildfire word cloud word2vec XGBoost yelp youtube trending ZORI