Introduction to Physics & ML for ADMET Modeling
Learn how to apply physics and ML modeling workflows to ADMET endpoints
Details
Available Languages
Chinese, English, Japanese, Korean
Duration
5 weeks from selected start date
Level
Introductory
Cost
$600 for non-student users
$160 for student / post-doc
Who should take this course?
Medicinal chemists, computational chemists, DMPK professionals
Overview
Given the multi-parameter optimization underlying all of drug discovery, the ability to efficiently profile and predict ADMET liabilities is a vital skill for both medicinal and computational chemists. This introductory course is intended to provide the foundational knowledge needed to tackle complex ADMET problems within an active project context.
Through real-life drug discovery case studies, you will learn how to leverage a variety of physics and ML workflows to predict and optimize absorption, distribution, metabolism, excretion, and toxicity endpoints.
Ideal if you are trying to:
- Improve your ability to collaborate and communicate about ADMET optimization between medicinal and computational chemistry teams
- Broaden your understanding of how both physics and ML workflows can help solve complex ADMET challenges and drive project impact
This course comes with temporary access to a web-based version of Schrödinger software, complete with licenses and compute resources
Requirements
- Working knowledge of organic chemistry
- Background in drug discovery
Certification
- A certificate signed by the Schrödinger course lead to add to your CV or resume
- A badge that can be posted to social media, such as LinkedIn
What you will learn
The basics of ADMET
Learn about the ADMET endpoints that are most commonly considered in small molecule drug discovery programs
Machine learning best practices
Learn how to best build and deploy machine learning models for ADMET endpoints on your programs
Physics-based modeling for ADMET
Explore and apply physics-based methods such as E-sol and Predictive Toxicology
Multi-parameter ADMET optimization
Explore a series of multi-parameter ADMET optimization case studies to simulate real-life scenarios
Modules
Module 1
Course introduction
Videos
- Course overview
- Introduction to logD
- Data sources and model applicability
- The science of learning error with residual modeling
- Transfer learning for data-limited endpoints
- Federated learning
End of module checkpoint
Module 2
Modeling absorption and distribution endpoints
Videos
- Introduction to absorption and distribution
- Modeling for absorption endpoints
- Modeling for distribution endpoints
Tutorial:
- Optimizing EGFR binders for CNS penetration
- Navigating solubility, hepatotoxicity, and brain penetration in a DLK inhibitor program
Interactive Tutorial:
Building a residual LogD model
End of module checkpoint
Module 3
Modeling metabolism, excretion, and toxicity endpoints
Videos
- Introduction to metabolism and excretion
- Modeling for metabolism and excretion endpoints
Interactive Tutorials:
Building a transfer learning model
Predictive toxicology
Tutorials
- Multi-parameter optimization of Vanin-1 inhibitors
- Designing in a narrow pKa window in an H3 program
Videos
- Preclinical toxicology
- Bioavailability and dose
- Course summary
Course completion and certification
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Frequently asked questions
How much does the Introduction to Physics and ML for ADMET Modeling online course cost?
Pricing varies by each course and by the participant type. For students wishing to take this, we offer a student price of $160, and $600 for non-students.
What time are the lectures?
Once the course session begins, all lectures are asynchronous and you can view the self-paced videos, tutorials, and assignments at your convenience. When registering for the course you will select the start and end date. Within those dates, you will have asynchronous access to the course material and virtual workstation to work on the course when it best suits your schedule.
How could I pay for this course?
Interested participants can pay for the course by completing their registration and using the credit card portal for an instant sign up. Please note that a credit card is required as we do not accept debit cards. Additionally, we can provide a purchase order upon request, please email online-learning@schrodinger.com if you are interested in this option. If you have any questions regarding how to pay for the course, please visit our funding options page.
Are there any scholarship opportunities available for students?
Schrödinger is committed to supporting students with limited resources. Schrödinger’s mission is to improve human health and quality of life by transforming the way therapeutics and materials are discovered. Schrödinger proudly supports the next generation of scientists. We have created a scholarship program that is open to full-time students or post-docs to students who can demonstrate financial need, and have a statement of support from the academic advisor. Please complete the application form if you qualify for our scholarship program!
Will material still be available after a course ends?
While access to the software will end when the course closes, some of the material within the course (slides, papers, and tutorials) are available for download so that you can refer back to it after the course. Other materials, such as videos, quizzes, and access to the software, will only be available for the duration of the course.
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