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Computation Approaches in Drug Discovery and Toxicology


Course Description

In-depth study of the first, second, and third stages of a drug discovery pipeline. This is the second of a three-course series that encompasses aspects of the drug discovery pipeline.


Athena Title

Drug Discovery and Toxicology


Non-Traditional Format

This course will be taught 95% or more online.


Semester Course Offered

Offered spring


Grading System

A - F (Traditional)


Course Objectives

1. The first objective is to understand the theories behind validation, lead optimization, and early phase toxicology methods for drug screening. 2. The second objective is to learn to analyze toxicological data derived from plate screening assays in order to enhance lead optimization and facilitate further assay development. 3. The third objective is to provide an understanding of the use of metabolomics in assessment of drug toxicity and mechanism of action. Emphasis will be placed on generation and assessment of bioinformatics data. Student Learning Outcomes 1. Students will be familiar with the basic toxicology screens used in pharmaceutical industries to facilitate lead discovery. 2. Students will know how to graph data to compare relative potencies of different chemicals in order with regards to potential toxicities. 3. Students will know the terms related to drug screening and toxicity testing. 4. Students will be able to design and assess data derived from high through drug screening assays. 5. Students will be able to use MetaboAnalyst to analyze bioinformatic data sets. 6. Students will be able to design assays to validate positive hits and identify false positives.


Topical Outline

I. Modern Toxicity Studies in the Drug Discovery Pipeline L1: Drug Toxicity Screens Cummings L2: Mutagenic and Genotoxicity Analysis Cummings L3: Deterring IC50’s Cummings Quiz 1 Cummings L4: MTT Assays Cummings L5: Morphological Analysis Cummings F1 Forum Discussion Cummings Quiz 2 Cummings Assignment: Drug Toxicity Assessment Video Cummings Module II Bioinformatic data L7: Analysis of bioinformatic data Cummings L8: Use of MetaboAnalyst Cummings L9: Deriving PCA and PLSDA Cummings L10: Deriving Volcano Plots Cummings F2: Forum Discussion Quiz 3 Module III Bioinformatic Data II L11: Loading the Data Set Cummings L12: Data Analysis Cummings L13: Data Presentation Cummings F2: Forum Discussion Cummings Quiz 4 Cummings Assignment: Bioinformatic Analysis of omic-data Cummings Module IV Toxicity Screening of Potential Anti-Cancer Agents L15:Acquisition of Lead Candidates Cummings L16: Basic Toxicity Screens Cummings F3: Forum Discussion Cummings Quiz 5 Assignment: Determine IC50’s of Lead Candidates Cummings Module V. MetaboAnalyst and cDNA Screening L17: Acquisition of Data Cummings L18: PCA Derivation Cummings L19: Volcano and Loading Plots Cummings F4: Forum Discussion Cummings Quiz 6 Assignment: Presentation of Omic-data Cummings Module VI. Data Analysis and Presentation L21: Basic Toxicity Screens Cummings L22: Omic-analysis Cummings L23: Recommendations Cummings Quiz 7 Assignment: Future Directions Cummings F5: Final Forum Discussion Cummings