Cheminformatics

Learning Outcomes

Subject Specific Intellectual and Research Skills

Having successfully completed this module you will be able to:

• Understanding algorithmic approaches to how molecular representations can be generated
• How to make inference using chemical data

Knowledge and Understanding

Having successfully completed this module, you will be able to demonstrate knowledge and understanding of:

• How molecules can be represented
• How advanced data analysis and computational models are applied to analysing chemical data

Transferable and Generic Skills

Having successfully completed this module you will be able to:

• Data analysis and pattern recognition

Basic chemistry - understanding basic human readable representations of molecules

Representations - Smiles, De Morgans Algorithm, sdf, mol, fingerprints,

Similarity methods - clustering, Ullmann algorithm,

Graph algorithms - smallest set of smallest rings

Data - what data is available, how to explore it

Property and reactivity prediction - QSAR including regression, basic ML, GBMs, GNNs, Coley et al,

Teaching and learning methods

Lectures, tutorials labs.

Use of VLE to provide continuous formative assessment in the form of quizzes. Labs assessed as formative assessment.

The final coursework will use an aspect of each lab.

Lectures will provide background theoretical information, with additional readings and videos supplied via VLE.

Assessment strategy

There will be continuous formative assessment in the form of programming assignments that will be submitted to a test set, supported in the labs.

There will be continuous assessment in the form of graded electronic quizzes (via VLE or questionmark) for the main themes of the course (Chemistry, Representation, Chemical Data)

There will be a main coursework assignment due near the end of the course, covering practical aspects, differentiated to allow a basic reuse of techniques learned in labs as well as a more extended study of the in-depth exploration of cheminformatics.

Summative

This is how we’ll formally assess what you have learned in this module.