17th Winter Conference on Medicinal & Bioorganic Chemistry
Conference
17th Winter Conference on Medicinal & Bioorganic Chemistry
Date & Time - February 2nd-6th, 2025
Location - Steamboat Springs, Colorado
Schrödinger is excited to be participating in the 17th Winter Conference on Medicinal & Bioorganic Chemistry taking place on February 2nd – 6th in Steamboat Springs, Colorado. Join us for a poster presentation by Gang Wang, Principal Scientist II at Schrödinger, titled “Pairing machine learning and FEP+ enables the discovery of P38-MK2 molecular glues.”
FEB 4 | 7:00PM Pairing machine learning and FEP+ enables the discovery of P38-MK2 molecular glues
Speaker:
Gang Wang, Principal Scientist II, Schrödinger
Abstract:
Mitogen activating protein kinases (MAPK)-activated kinase MK2 phosphorylates AU-rich element binding proteins (AUBPs) that modulate the stability of cytokine mRNA. An emerging class of inhibitors create a ternary complex with upstream kinase p38 and MK2. These molecular glues demonstrate superior properties relative to orthosteric inhibitors of either p38 or MK2 but their mechanism of action presents challenges to computationally driven design. Herein we describe our computational design strategy, including the use of FEP+ coupled with Machine Learning (e.g., AutoDesigner and AL-FEP+), to discover multiple structurally diverse, potent, and highly selective molecular glues. Compounds 1 and 2 demonstrate pronounced reduction in TNFα levels after PO dosing in LPS mouse models and represent the validation of our modeling workflow for challenging molecular glues.
Schrödinger advances materials informatics for faster development of next-gen composites
Schrödinger advances materials informatics for faster development of next-gen composites
Overview
Cutting time to market by multiple orders of magnitude, machine learning and physics-based approaches are combined to open new possibilities for innovations in biomaterials, fire-resistant composites, space applications, hydrogen tanks and more.
Read full articleInternational Battery Seminar & Exhibit 2025
Conference
International Battery Seminar & Exhibit 2025
Date & Time - March 17th-20th, 2025
Location - Orlando, Florida
Schrödinger is excited to be participating in the International Battery Seminar & Exhibit 2025 taking place on March 17th – 20th in Orlando, Florida. Stop by booth #721 to speak with Schrödinger scientists.
Lab of the Future 2025
Conference
Lab of the Future 2025
Date & Time - March 10th-11th, 2025
Location - Boston, Massachusetts
Schrödinger is excited to be participating in the Lab of the Future 2025 conference taking place on March 10th – 11th in Boston, Massachusetts. Stop by booth #36 to speak with Schrödinger scientists.
High-performance materials discovery: A decade of cloud-enabled breakthroughs
FEB 26, 2025
High-performance materials discovery: A decade of cloud-enabled breakthroughs
Schrödinger is excited to be hosting a webinar in collaboration with C&EN on February 26th. Join us for a presentation by Mathew D. Halls, Senior Vice President of Materials Science at Schrödinger, titled “High-performance materials discovery: A decade of cloud-enabled breakthroughs.”
Speaker:
Mathew D. Halls, Ph.D. Senior Vice President, Materials Science
Abstract:
Computational approaches combining physics-based molecular modeling with machine learning have revolutionized materials discovery at scale. But challenges still exist when it comes to large-scale and mega-scale simulations in terms of knowledge, infrastructure, speed, and resources.
This talk will showcase how Schrödinger’s integrated materials science platform enables massive parallel screening and de novo design campaigns across diverse applications. Through real-world case studies, we will demonstrate automated solutions that have successfully impacted R&D efforts across industries, including designing novel polymers, identifying promising hole-transport materials for organic electronics, and accelerating the discovery of organometallic precursors for thin film processing. We will describe how cloud computing infrastructure in tandem with Schrödinger’s 10+ years of experience executing and supporting large-scale projects facilitates unprecedented throughput in materials screening. Attendees will gain actionable strategies for implementing large-scale computational screening in their own materials research programs, along with best practices for integrating simulation with experiment.
Key Learning Objectives:
- Learn to leverage advanced cloud computing infrastructure to meet the needs of large-scale materials simulations for industry applications
- Hear case studies and customer success stories across industries including organic electronics, catalysis, energy capture and storage, polymeric materials, consumer packaged goods, pharmaceutical formulations, and thin film processing
- Learn how Schrödinger can ensure a smooth implementation of a cloud-based materials modeling platform for your organization to maximize the value of digital simulations
Who Should Attend:
R&D Leaders
Innovation Managers
Digitization Managers
Synthetic Chemists
Materials Scientists
Chemical Engineers
Materials Research Engineers
Computational Chemists
Computational Materials Scientists
Our Speaker
Mathew D. Halls, Ph.D.
Senior Vice President, Materials Science, Schrödinger
Mathew D. Halls is responsible for leading the materials science program at Schrödinger. Mat received his Ph.D. in 2001 from Wayne State University in Detroit, MI, under the supervision of Professor H. Bernhard Schlegel. Over the past 20 years, Mat has worked with Fortune 500 companies to advance the adoption of atomic-scale materials simulation and machine learning in diverse industries including aerospace, electronics and specialty chemicals. He has made significant research contributions in areas such as computational spectroscopy, organic optoelectronic materials, nanocarbon-polymer interfaces, thin-film precursors and deposition processes and battery electrolyte additives; with his work being cited more than 7500 times.
AI in Drug Discovery 2025
Conference
AI in Drug Discovery 2025
Date & Time - March 10th-11th, 2025
Location - London, United Kingdom
Schrödinger is excited to be participating in the AI in Drug Discovery 2025 conference taking place on March 10th – 11th in London, United Kingdom. Join us for a presentation by Sathesh Bhat, Executive Director of Schrödinger Therapeutics Group, titled “Advancing drug discovery programs with machine learning-enhanced in silico design.” Stop by our booth to speak with Schrödinger scientists.
MAR 10 | 11:00AM CET Advancing drug discovery programs with machine learning-enhanced in silico design
Speaker:
Sathesh Bhat, Executive Director, Schrödinger Therapeutics Group
Abstract:
Recent advances in integrating machine learning and physics-based calculations have transformed pre-clinical drug discovery. In this presentation, we demonstrate how large-scale de novo design workflows dramatically accelerated an EGFR discovery project, enabling the exploration of 23 billion designs and identification of four novel scaffolds with favorable potency and property profiles in just six days. We also showcase the application of de novo core design strategies to develop selective scaffolds targeting WEE1, where our automated approaches generated novel chemotypes achieving >10,000x selectivity over PLK1 while maintaining potent target inhibition. Finally, we introduce FEP+ Protocol Builder, representing a new paradigm in combining machine learning with physics-based methods. This system uses active learning to systematically optimize free energy perturbation protocols, automating what has traditionally been a manual, expertise-driven process. Integrating machine learning with rigorous physics-based calculations exemplifies how hybrid computational approaches can provide both speed and accuracy in modern drug discovery.
Display Week 2025
Conference
Display Week 2025
Date & Time - May 11th-16th, 2025
Location - San Jose, California
Schrödinger is excited to be participating in the Display Week 2025 conference taking place on May 11th – 16th in San Jose, California. Join us for a presentation in the Exhibitor Forum by Hadi Abroshan, Product Manager of Organic Electronics at Schrödinger titled, “Revolutionizing Display Technology: Digital Solutions from Materials to Devices.” Stop by booth 1532 to speak with Schrödinger scientists.
MAY 14 | 9:15AM Revolutionizing Display Technology: Digital Solutions from Materials to Devices
Speaker:
Hadi Abroshan, Product Manager of Organic Electronics, Schrödinger
Abstract:
Digital solutions are transforming display technology by accelerating materials discovery and device optimization. Advanced simulations, AI/machine learning, and cloud-based tools drive faster innovation in OLEDs, MicroLEDs, and beyond—enhancing efficiency and lifetime while reducing costs from materials to final devices. We will present the latest computational technologies and also showcase a synergistic application of Ansys and Schrödinger predictive technologies to accelerate OLED development through a multi-scale, multi-physics simulation approach.