Virtual screening with integrated physics & machine learning
Acquire essential skills in next-generation virtual screening, integrating physics and machine learning for smarter hit identification
Details
Modules
5
Duration
5 weeks from selected start date
Level
Intermediate
Cost
$680 for non-student users
$255 for student / post-doc
Who should take this course?
Medicinal chemists, cheminformaticians, ML scientists, new computational chemists
Overview
With the growing demand for computationally efficient methods to explore chemical space, machine learning-enabled virtual screening has become a critical tool in modern drug discovery. These techniques empower chemists to rapidly identify and prioritize high-potential hits and chemotypes for experimental validation and downstream development.
Schrödinger’s online course, Virtual screening with integrated physics and machine learning, offers expert instruction and best practices for executing these workflows from start to finish.
Ideal for scientists looking to enhance their practical skills and deepen their understanding of both ligand-based and structure-based approaches, this course also provides a certification and digital badge to showcase your expertise in this cutting-edge field.
- Accelerate your research through target-diverse hands-on exercises with Schrödinger’s industry-leading Maestro and command line interface.
- Execute complete, next-generation drug discovery workflows, from initial preparation to large-scale data analysis and informed decision-making.
- Scale virtual screening workflows using Active Learning Glide.
- Score compounds with Glide WS and analyze binding affinity data from Free Energy Perturbation (FEP+) calculations.
- Apply your learning in a comprehensive, real-world case study, showcasing your readiness to tackle advanced virtual screening challenges.
- Benefit from personalized review and feedback from Schrödinger Education Team experts for course assignments and related queries.
This course comes with temporary access to a web-based version of Schrödinger software, complete with licenses and compute resources
Requirements
- A computer with reliable high speed internet access (8 Mbps or better)
- A mouse and/or external monitor (recommended but not required)
- Working knowledge of general chemistry
- Working knowledge of Maestro. Please work through our Getting Going with Maestro resources to become familiar with using Maestro.
- (Optional) Prior completion of the Designing quality ligand libraries or Target enablement, preparation, & validation online certification courses.
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
Executing and Validating Virtual Screens
Get hands-on experience with pilot virtual screens, including ligand and receptor grid preparation, and learn critical methods for validating the results of docking simulations
Hit Evaluation and Prioritization
Learn to effectively evaluate and prioritize hits after screening, including inspection, clustering, and scoring
Scaling Workflows with Advanced Methods
Explore how machine learning and Free Energy Perturbation (FEP+) methods can be integrated to scale virtual screening workflows
Practical Application in Drug Discovery
Apply your knowledge through a comprehensive case study, following the end-to-end process of a virtual screen from initial setup to the evaluation of potential drug candidates
Modules
Module 1
2 Hours
Course overview and modern virtual screening methods
Videos
- Course overview
- Meet the instructors
Syllabus and honor code
Expectations surrounding academic integrity
Videos
- In-silico technology at Schrödinger
- Introduction to hit discovery
End of module checkpoint
Module 2
5 Hours + compute time
Executing pilot virtual screens and validating Glide docking results
Videos
- Virtual screening foundations
- Target enablement
- Model validation
- Chemical space
Tutorials:
- Preparing cognate ligands with LigPrep
- Receptor grid generation
- GPU Shape screen
- Docking model optimization
End of module checkpoint
Module 3
5 Hours + compute time
Post-screening hit evaluation and prioritization
Videos
- Clustering and scoring methods
- Chemical diversity & library design
- Active Learning Glide
- Glide WS
Tutorials
- DISE-like selection
- Rescoring and rank comparisons of SBVS and LBVS hits
- Assess AL Glide results: Hit Analyzer
- Running Glide WS on final compounds
End of module checkpoint
Module 4
4 Hours
Scaling workflows using machine learning and FEP+
Videos
- Methods for further evaluating and enriching hits
- FEP+ methods
- Active learning ABFEP+
- Machine learning property predictions
Tutorials
- Evaluating AL-ABFEP+ results
- Using ML predicted properties
End of module checkpoint
Module 5
4 Hours + compute time
Final case study
Video
- Case study overview
- Case study findings and course closing
Tutorial
Virtual screen analysis
Assignment
Absolute binding FEP+ evaluation of chosen hits
Course completion and certification
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Frequently asked questions
How much does the Virtual screening with integrated physics and machine learning 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 $240, and $645 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.
How can I preview the course before registering?
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.
Do I need access to the software to be able to do the course? Do I have to purchase the software separately?
For the duration of the course, you will have access to a web-based version of Maestro, Bioluminate, Materials Science Maestro and/or LiveDesign (depending on the course). You do not have to separately purchase access to any software. 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. Please note that Schrödinger software is only to be used for course-related purposes.
What courses are recommended to take in conjunction with this online course?
The Target enablement, preparation, & validation & Designing quality ligand libraries online courses are recommended to be taken before, during, or after the virtual screening with integrated physics and machine learning online course. These offerings are all closely related and are intended for similar audiences. You will notice overlap of some foundational theory videos as these each contain key concepts relevant to each facet of the virtual screening pipeline. However, each course is uniquely focused and is able to elaborate on specific guidance related to the course topic.
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