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
Science & Innovation
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
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
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
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
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.
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
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
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
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
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.
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.
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 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.