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.
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