LiveDesign's cloud-based informatics and discovery environment has expanded to support scientists and teams in the discovery of novel biologics.

Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives. A small molecule achieves therapeutic effects by binding to a target protein and blocking or inhibiting the protein’s functions, or changing the protein’s shape in a way that impacts downstream cellular interactions.

All across the globe, thousands of factories are churning out 180 million metric tons of ammonia each year. This process is highly energy-intensive, generating 1 percent of the planet’s total carbon emissions. It is also essential, as 85 percent of ammonia produced today is used to make synthetic fertilizer, enabling the large-scale crop production that

The complexity and size of drug candidates has grown in recent years as scientists pursue novel targets once considered undruggable. As a result, discovery teams are increasingly faced with the challenge of compounds demonstrating poor aqueous solubility. The solubility of a drug molecule is vital for its bioavailability. If a drug is not sufficiently soluble,

Polymeric materials touch almost every facet of our daily lives, ranging from automobiles to energy storage to electronics to paints and coatings. Polymers are widely utilized because they are affordable, light weight, flexible, and easy to manufacture. However, despite significant advances in performance of polymeric materials over the past decades, designing new polymers that have

In my role as vice president of DEI and Strategic Growth at Schrödinger, an important part of my job is to promote gender equity in science and technology. Schrödinger is a computational molecular discovery company with a mission of improving human health and quality of life by transforming the way therapeutics and materials are discovered.

Historically, scientists have only been able to leverage structure-based drug design (SBDD) when high-resolution crystal or cryo-EM structures are available for receptors of interest. This paradigm appeared to be shifting with the release of AlphaFold2, a machine learning-based algorithm purported to be capable of accurately predicting the structure of nearly every protein target in the

シュレーディンガーのツールと前例のない計算 能力にアクセスできるようになったことで、パナソニックインダストリー株式会社のイノベーションの方法がかわりました。

Electronic devices are essential in our modern world. They underpin virtually every industry, keeping us connected, productive, and innovative. But electronics are only as good as the materials used to construct them, and developing novel materials is a slow process. Historically, it takes 15-20 years and thousands of experiments to bring one new material to

The human body is designed to protect against outside invaders. Skin acts as a physical barrier to keep viruses and bacteria from entering the bloodstream. Our immune system creates antibodies to fight specific germs. The blood-brain barrier provides another important defense mechanism—a membrane of cells that filter blood and guard the brain from toxins. Transporter

Developing medicines takes teamwork, and modern drug discovery teams are often spread out across the globe. At Takeda, chemists collaborate with colleagues at other sites in different time zones, as well as with external partners and CROs. To improve molecular design processes and to keep teams operating seamlessly, Takeda adopted Schrödinger’s LiveDesign, a cloud-native, collaborative

From agriculture to fashion, companies across every industry are examining their reliance on fossil-based materials in an effort to reduce environmental waste and cut emissions. Thanks to rapid advancements in biomanufacturing and new tools like precision fermentation and enzyme engineering, biomaterials have emerged as a cleaner and more sustainable alternative to petrochemicals in many products.

Most of us could name at least one cosmetic or personal care product that’s essential to looking and feeling our best. Whether it’s a specific kind of soap, a brand of mascara, the right shade of lipstick or the shampoo that works best for our hair, these products have become a critical part of our

Throughout my 20 years of teaching science, I’ve watched the world transform into a digital-first environment. From our social communities to our workplaces and classrooms, multimedia content is rapidly changing the way educators and students communicate, collaborate, and learn. As a senior lecturer in the Department of Molecular and Cellular Biology at Harvard University, I’ve

“Good business is good business.” It’s a straightforward concept that may seem too good to be true. Can business and society truly benefit at the same time from the decisions we make and the actions we take each day? According to an extensive body of research analyzing business outcomes, employee satisfaction, and customer retention, the

When it comes to solving problems for his job, the work done by Dr. Levi Moore actually is rocket science. As a research chemist with the United States Air Force Research Laboratory, he’s tasked with helping to develop new materials that make it easier and safer to launch rockets into space. “In just one rocket,

私たちは、チロシンキナーゼ2（TYK2）阻害剤プログラムを主導したSchrödingerとNimbus Therapeuticsの初期チームメンバーに話を伺いました。このプログラムで開発された経口選択的アロステリック阻害剤のNDI-034858は、乾癬で最近成功を収めた第2b相試験に続き、複数の自己免疫疾患の治療薬として評価されています。2022年12月24日、武田薬品は、Nimbus Therapeuticsの100%子会社であるNimbus Lakshmi, Inc.とTYK2阻害剤、NDI-034858を60億ドルで買収することを発表しました。本記事では、彼らが直面した課題と、それをどのように克服してベストインクラスの候補となる医薬品を開発するまでに至ったのかをご紹介します。そこには、これまでとはまったく違うやり方で創薬を進める彼らの的確なビジョンとマインドセットがあったのです。

To mitigate the worst impacts of climate change, society must adopt renewable energy quickly, and on a global scale. One critical element of addressing this challenge is the need for more affordable, abundant, and higher performing energy storage capabilities. At Sepion Technologies, we are tackling an important area of the energy storage problem by developing

As the world prepares for a transition to renewable energy and net zero emissions, demand for metals like copper, cobalt, and nickel will increase tremendously. Mining and metal companies need to ramp up production fast, but these industries are inherently energy intensive. The latest research suggests global mining activities consume approximately 3.5 percent of the

We sat down with some of the original team members from Schrödinger and Nimbus Therapeutics who led the tyrosine kinase 2 (TYK2) inhibitor program that resulted in NDI-034858, an oral, selective allosteric inhibitor being evaluated for the treatment of multiple autoimmune diseases following successful recent Phase 2b results in psoriasis. On December 24, 2022, Takeda

Each year, an estimated 330 million metric tonnes of plastic are produced globally. A significant portion of that plastic becomes waste, clogging landfills, rivers, and the ocean for centuries, damaging ecosystems and negatively impacting human health. Nearly 40 percent of all plastics derived from fossil fuels globally are used for packaging, including single-use food packaging.

Artificial intelligence (AI)/machine learning (ML) methods can now predict the 3D folded structures of many proteins with surprising accuracy, potentially shortening the time from inspired ideas to actual medical treatments. What used to be a long and uncertain path to obtain the structures of targets for drug discovery can now be reduced significantly. These advances

Each generation builds upon the experience and knowledge of the last—with advancements made possible only by what has come before us. We sometimes call it “standing on the shoulders of giants.” This is especially true in the fast-changing world of chemical research and discovery. Three of Schrödinger’s educational experts explain the impact of connecting with

For people with chronic medical conditions, a reliable therapeutic that treats their disease while preserving a good quality of life can be transformative. Patients are thankful when a medication helps relieve symptoms, even if that treatment comes with dosing challenges such as injections or infusions required for most biologic drugs. In our current era of

In science, working collaboratively is absolutely essential to increase the odds for success. Collectively pooling ideas can lead to better solutions, faster. If we want to achieve more, we need to join efforts and work smarter, not just harder. This is especially true in modern digital chemistry, where innovators might be searching for one single

For students graduating with STEM degrees, the job possibilities are endless. But sifting through potential career options and ultimately landing a job can be a daunting task, especially for first-generation graduates. LabCentral Ignite’s Career Forge program was designed to empower undergraduate and recently graduated students with the skills they need to find success working in

Lithium-ion batteries impact every facet of our daily lives. They influence the weight, size and functionality of all consumer electronic devices. As more electric vehicles hit the road, battery charging capabilities will dictate road trip routes and daily commutes. Even society’s ability to adopt renewable energy like solar and wind hinges on the storage capacity

Inside Dr. Elizabeth Romano’s biology classroom, you are more likely to find high school students experimenting with high tech tools than flipping through pages in a textbook. As a biology faculty member at The Governor’s School at Innovation Park, Dr. Romano introduced Schrödinger’s professional-grade molecular modeling software to her high school students to use as

Drug hunters face enormous challenges in their efforts to bring new treatments to patients. The traditional process of designing molecules that have the right properties to become safe and effective drug candidates takes approximately five years, requires thousands of molecules to be synthesized in the laboratory for preclinical testing, and costs many millions of dollars.

Brooklyn-based artist Laura Splan is taking art and science to the next level – she is turning molecular images and animations into beautiful works of art. A transdisciplinary artist with a focus on biomedical visuals, Splan’s work has been exhibited at the Museum of Art & Design, The New York Hall of Science, Beall Center

Giving employees a platform to speak openly about diversity, equity, and inclusion (DEI) is important – and providing the tools to think and speak about DEI effectively with others in their organization is even more important. Defining DEI is the first step in unlocking its value.  Achieving the skillset which allows one to truly understand

Antibodies are specialized protein molecules naturally made by our immune system to help fight off infections. Like a well-aimed slingshot, an antibody is capable of hitting and neutralizing the intended target with astonishing precision. Vaccine-induced antibodies and laboratory-produced monoclonal antibodies (mAbs) have transformed healthcare for millions of individuals suffering from serious and life-threatening diseases, including

Chemists encounter many hurdles throughout the innovation process. On one hand, we deal with prolonged experimental timelines to identify materials with target performance profiles, finite resources, and a lack of molecular insights to explain experimental results. On the other hand, we are also challenged by the increasing demand for best materials performance, natural ingredients and

When I completed my Ph.D. and postdoc in protein modeling, I joined the modeling and informatics group at a large pharmaceutical company. A few years later when I moved to Boston with my family, I had no idea that I’d be making such an important career choice by accepting an Application Scientist (AppSci) position at

Overlooking “the crossroads of the world,” Times Square, Schrödinger’s new New York City office—occupying four floors of 1540 Broadway—is a reprieve from the hustle and provides a haven of wellness and sustainability.  The new workplace brought together a collaboration of stakeholders from Schrödinger’s leadership team and architecture firm HLW, including HLW’s internal sustainability consultancy, BEYOND,

Inspiring young students to become the next generation of scientists is a lofty goal for any organization. One educational program, called Skype a Scientist, is doing just that by connecting actual scientists with classrooms around the globe via video conferencing (Skype, Zoom, or Google hangouts). The mission of this program is to make science accessible

Global health has never been more top of mind than it is now in the age of Covid-19. We are living through a rare moment when the investments and precautions taken by nations to protect their citizens’ health are daily present among our news headlines. But paradoxically, many of the most pressing global health challenges

Molecular modeling provides a powerful set of tools that are used in the life sciences industry to simulate molecular behavior in chemical or biological systems, making it a key component in many areas of research, including drug discovery. Although these tools would prove invaluable in STEM classrooms by allowing students the ability to visualize and

The need to develop more sustainable food has steadily increased in importance over the past several years. One of the United Nation’s 17 Sustainable Development Goals is “Zero Hunger,” which the organization has determined can only be achieved through widespread food security, improved nutrition, and the promotion of sustainable food. As the world population increases

On January 14, 2021, Schrödinger acquired XTAL BioStructures, Inc., a private company based in the Greater Boston area that provides structural biology services, including biophysical methods, protein production and purification, and X-ray crystallography, to the pharmaceutical and biotechnology industries to enable structure-based drug discovery. XTAL was founded in 2005 by Robert Suto, Ph.D.  We sat

Arguably one of the most important challenges facing the pharma industry today is the efficient adoption of digital platforms to improve the discovery and development of new medicines. At Bayer, we have tackled this challenge with widespread digitalization efforts across our R&D organization, based on the firm belief that we must evolve in order to

As we close 2021, diversity, equity and inclusion (DEI) is a phrase we have all heard in passing, but the question is: do we know what it really means and how to instill these values in the workplace? For some, it may mean the ability to work effectively with one another regardless of backgrounds or

“Sciences provide an understanding of a universal experience, art is a universal understanding of a personal experience. They are both avatars of human creativity.”  – Mae Jemison On December 7th, 2021, Schrödinger hosted its Inaugural Employee Art Exhibition at its new Headquarters in New York City. The organizers for this inaugural event called on Schrödinger

When it comes to molecular modeling, experimental scientists typically face two major barriers: misperception and trust. The most common misperception is that molecular modeling requires significant coding expertise or a Ph.D. in computational chemistry or theoretical physics. With regard to trust, it can be hard for scientists to believe in technologies that they have not

Green energy. Plant-based materials. Clean water. Lighter aircraft. These are just a few examples of sustainable solutions that scientists are focused on to help improve the human condition. We sat ​​down with Dr. Andrea Browning, a product manager on the materials science team at Schrödinger, to discuss how scientists are approaching these and many other

The Schrödinger Online Learning Program has launched a new course called High-Throughput Virtual Screening for Hit Finding and Evaluation that teaches how industry-leading computational molecular modeling tools are used in High Throughput Virtual Screening (HTVS) to accelerate hit finding and evaluation. We spoke with Schrödinger’s Education Specialist, Dr. Abigail Emtage and Director of Education, Dr.

When the COVID-10 pandemic hit in early 2020, and along with it the mass postponement of scientific conferences, we decided to move those presentations online and launched the Schrödinger Summer of Science.

As we enter autumn, with schools reopening and students recharged from the summer months, the spotlight is back on the classroom. That made it ideal timing for Schrödinger’s recent Educator’s Day event, the first of an annual series to bring together K-12 and university educators to discuss computational tools in the science classroom.

After nearly a decade of experience working in emergency medicine and clinical research in large pharmaceutical companies, Dan Weiss, M.D., CPI, decided he wanted a change.

We recently spoke with several members of our drug discovery (DDAG) team to understand their perspectives on why they chose to pursue their drug discovery careers at Schrödinger.

In early stage drug discovery, project teams share a common goal: to find an effective and selective clinical candidate as quickly as possible. That is certainly the goal at Galapagos, a commercial-stage European biotech specialized in the discovery and development of small molecule medicines with novel modes of action.

Like many things in life, early-stage drug discovery is a numbers game. The more chemical space that can be explored earlier in the discovery process, the greater the likelihood of finding novel, biologically active molecules that meet key parameters for clinical advancement.

When NVIDIA invented the graphics processing unit (GPU) back in the 1990s, it wasn’t just a breakthrough — it was a revolution. GPUs were originally intended to improve computer graphics. They certainly did that, but more realistic video games were just the start.

In 2017, Takeda and Schrödinger joined forces to accelerate the discovery of novel, differentiated therapeutic compounds using Schrödinger’s physics-based computational platform, and having access to Takeda’s deep, innovative expertise and experience in drug discovery.

In 2017, Takeda and Schrödinger joined forces to accelerate the discovery of novel, differentiated therapeutic compounds using Schrödinger’s physics-based computational platform, and having access to Takeda’s deep, innovative expertise and experience in drug discovery.

I believe in giving high school students hands-on experience with real-life, research-grade tools. These tools can be so sophisticated that even after years of teaching computational chemistry, I’m not sure what each application does. So, I encourage my students to experiment.

In late 2019, Schrödinger and AstraZeneca teamed up with the aim of accelerating the discovery of novel therapeutic compounds by improving the throughput of binding affinity predictions.

The Schrödinger Online Learning Program has launched a new course called Introduction to Molecular Modeling Concepts for Polymers. This latest course teaches students how industry-leading computational molecular modeling tools are used to aid in polymer material development and design.

When thinking of scientists, images of people in lab coats with protective eyewear delicately handling solutions in odd-shaped glassware commonly spring to mind. However, scientists can also use computers to make and test molecules virtually (in silico), a technique known as  computer-aided drug design (CADD). But while it is far easier to “make” molecules on

If the protein target of a disease is known and that target has an available 3D structure, researchers will commonly design drugs against that protein using structure-based drug design (SBDD). In essence, SBDD uses the 3D shape and structure of the protein as the basis for designing new drugs. For instance, like magnets, if there

The impact of artificial intelligence (AI) is all around us, from virtual assistants and email spam filters to personal health devices and drug development. AI is an incredibly broad umbrella term simply meaning machines, particularly computers, that mimic human response. We incorporate a branch of AI, called machine learning, into our platform. Machine learning systems

Designing a safe and effective drug is an extremely difficult process because researchers are essentially trying to find one molecule that satisfies a large number of requirements or properties. For example, does it bind to the target of interest? Does it bind to other targets and create side effects? Is it effective? Will it be

Chemical space is the set of every possible chemical compound, including every known drug molecule, and those that have yet to be discovered. The total number of compounds that make up chemical space is estimated to be 1060 — that’s a one followed by SIXTY zeros. A number so large that it is double the

Schrödinger scientist Jeffrey Sanders recently sat down (virtually) with Evan Flach at the 3rd Food Innovation and Engineering (FOODIE) Conference that took place in November. Their conversation touched on the growing importance of chemical simulation in food engineering and how new technologies are leading to a renaissance in food innovation.

What a year it’s been. Remember back in March when some of us thought a brief stint working from home would be a welcome respite—no commute, no crowds, perhaps a slightly slower pace? As we all know, that’s not how it turned out. We joke about every day blending into “Blursday” and wryly note that

Imagine that the entire universe of “chemical space”—all the molecules that could ever possibly be created—is the size of an ocean. How much have we explored so far? Much less than a single drop of water.

As a parent of small children, I sometimes unexpectedly find myself needing to work from home. Many of us are in the same boat now – and for the long haul, as companies and schools around the world close their locations and move to off-site working to address the spread of Coronavirus.

As a Med Chemist at one of the largest pharmaceutical companies in the world, I was well aware of the advantages of using computational chemistry software to render models and visualize ligand binding to proteins...

Animated movies have served as a dominant form of my family’s entertainment for more than a decade, so we were thrilled with the recent release of “Toy Story 4”. Our list of favorites is long — but the original Toy Story holds a seminal place both in our family’s memory and in film history.

I was both inspired and humbled yesterday during The Boston Cancer Summit hosted by the Fred Hutch Cancer Center and Luke Timmerman. An impressive gathering of medical researchers, biopharma executives, policy experts, investors, and innovators congregated in the aptly named “Guiding Star” conference room at Alexion’s HQ in Boston’s Seaport District.

A picture is worth a thousand words. How does this long-standing idiom – popularized by early 19th century journalists and advertisers, and attributed to Confucius – apply to drug discovery and compound design? In structural biology, as in many fields, complexity can be simpler to understand when represented graphically.