Applications of free energy calculations in modern drug hunting
Learn the basics of free energy calculations, their applications, and how to best integrate them into a drug discovery program
Details
Modules
4
Duration
3 weeks from selected start date
Level
Introductory
Cost
Free
Who should take this course?
1.) Medicinal chemists
2.) Anyone new to free energy calculations and their applications
Overview
As free energy calculations become standard in modern drug hunting, the ability to interpret and apply insights from them has become a critical skill for the entire design team.This course is intended to break down traditional silos between disciplines and provide the foundational literacy needed to facilitate and support the successful integration of FEP+ into your drug discovery programs.
Whether you want to have more effective conversations with your computational colleagues or simply understand what is possible, this course will equip you with the strategic understanding to leverage free energy calculations effectively to predict on-target potency, solubility, selectivity, functional response, etc.
Note:
This is an introductory course focusing on background, application, and impact. This is not a hands-on course. For a hands-on introduction to FEP+, please look at our Free energy calculations for drug design with FEP+ online certification course.
Ideal for scientists looking to gain exposure to free energy methods and applications, this course also provides a certification and digital badge to showcase your expertise in this cutting-edge field.
- Improve your ability to communicate about free energy calculations with your computational colleagues
- Broaden your understanding of the different problems free energy calculations can help solve during a drug discovery program (on-target potency, solubility, selectivity, etc.)
This course comes with access to a web-based version of Schrödinger software with the necessary licenses and compute resources for the course:
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 FEP+
Gain a clear, conceptual understanding of how FEP+ works and the key terminology required to discuss and interpret results
Applications beyond affinity
Discover how FEP+ methods are utilized for diverse drug design challenges beyond standard relative-binding affinity prediction, including selectivity and solubility
The democratization of FEP+
Explore best practices for putting the power of FEP+ into the hands of the whole design team, enabling you to triage your own compounds directly in the LiveDesign interface
Integrating FEP+ into a drug discovery program
Learn how to structure effective collaborations between medicinal and computational chemistry teams to integrate FEP+ into your design cycles
Modules
Module 1
Course Introduction
Videos
- Course overview
- Fundamental concepts of relative binding free energy perturbation (FEP) calculations
End of module checkpoint
Module 2
Overview FEP+ and its Applications
Videos
- Relative binding FEP+ map topologies
- Relative binding FEP+ performance, throughput, and subtypes
- Small molecule FEP+ in practice
- Introduction to absolute binding free energy perturbation
- FEP+ beyond standard small molecule potency prediction
Key FEP+ references
End of module checkpoint
Module 3
Democratizing FEP+ Access Through LiveDesign
Videos
- Single-edge FEP+ in LiveDesign part 1
- Single-edge FEP+ in LiveDesign part 2
Module 4
FEP+ Case Studies
Videos
- Case study: FEP+ for selectivity
- Case study: Core hopping with FEP+
- Case study: Uncovering unexpectedly advantageous interactions with FEP+
- Course summary
Handout
FEP+ in recent drug discovery publications
Frequently asked questions
What time are the lectures?
Once the session begins, you can view the videos and quizzes at your convenience. When registering, you will select a start and end date, and you will have access to the course materials 24/7 during that window to fit your schedule.
How could I pay for this course?
No, this course is available free of charge. Payment is not considered for this course.
Will material still be available after a course ends?
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 will only be available for the duration of the course
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