Machine Learning for Cheminformatics

Event Details

Dates: 5th to 9th of February 2018

Registration for this course is now closed. Please follow Hartree Training site for future courses on that topic.

Venue: Brunner-Mond Training Lab, STFC, Sci-Tech Daresbury

Target Group: The course is designed for data analysts working in the pharmaceutical industry.

Prerequisites: Attendees should be familiar with using statistical methods in a chemical research context.

All practical sessions will be conducted in teams designed to complement the background knowledge of the team members. In order to be able to participate and progress, you will need to be familiar with at least one of the following areas:

  • Statistics – familiarity with OLS, PCA and some statistical tests
  • Chemistry – some familiarity with molecular descriptors, e.g. LogP and aromaticity
  • Programming– ability to write or at least to understand code in Python

After registering, please follow the link to complete a short questionnaire, which will allow us to put you in the right team.

Level:  for trainees who are able to work independently but would require guidance for solving complex problems


Machine-learning techniques, employing both classification and regression models and able to produce various outcomes, will be introduced using real world examples.

The covered methods include Naïve Bayes, Random Forest, Support Vector Machines, and Neural Networks.

The course will demonstrate how to use validation and statistical tools to assess the quality, and demonstrate the business value of a model.

Learning Outcomes:

On finishing this course, attendees will be able to:

  • identify which cheminformatics problems are suitable for applying machine learning
  • define problems in a way that enables a machine learning expert without chemistry knowledge to contribute to a solution
  • choose and execute suitable methods for solving a problem
  • evaluate a model that claims to solve a particular problem 
  • compare and contrast various potential models
  • demonstrate the business value of a model

Start Date: Monday, 5th February 2018
End Date: Friday, 9th February 2018

Price: £1500
Fee Info: Full time students are entitled to a reduced rate fee of £150. Attendees coming from institutions, which are partners on the ADDoPT project, are entitled to 100% fee waiver. To pay by credit card you can follow the link "Pay now for this event" when registering or come later and logging in your account. To pay by bank transfer or if you require invoice, please download the "Other payment options" file available in the top left corner of this page.
Accommodation available

Spaces Available

0 remaining out of 19 spaces

View list of delegates

Venue Details

STFC Daresbury Laboratory
Daresbury Science & Innovation Campus Warrington WA4 4AD
Venue Website

Accommodation Details

Bus service will be provided from Mercure (Chester)only. The service starts at the end of the course sessions on Monday(5th February)from Sci-Tech Daresbury and the last available trip will be from Mercure on Friday morning (9th February).

The attendees can book a room, Bed and Breakfast, on the offered preferential price of £75 until 20th of January 2017. You can book your room by contacting the hotel on on 0844 815 9001 option 1 to make individual reservations by quoting STFC050218. The reservations team are available Monday – Friday 08:00am – 18:00pm. You will be asked to provide a credit card as prepayment is required.
For further information contact Meeting Administrator