New computer technology from SMU researchers aims to accelerate drug discovery ”Dallas innovates

John Wise, SMU professor specializing in structural biochemistry, is the principal inventor of ChemGen. [Photo: SMU]

Researchers at Southern Methodist University in Dallas wrote and developed a computational approach to drug discovery designed to accelerate the synthesis of derivative molecules normally made in the laboratory by mimicking chemical reactions through computerized routines.

Currently, the process of researching, developing and approving a new drug can take up to 12 to 15 years, and it costs a manufacturer over $ 2.6 billion to get it from the lab to the the shelf of a drugstore, according to the Tufts Center for the Study of Drug Development.

However, the development of SMU, called ChemGen, aims to reduce the time and costs associated with drug discovery, especially to allow small laboratories to contribute more to research.

John Wise, principal inventor of ChemGen and SMU associate professor of biological sciences, said this approach could potentially allow a building filled with skilled chemists to dramatically increase their productivity from six problems per year to 60.

“This approach is very time and cost efficient,” he said. “This limits waste and increases the likelihood that the new drug will be better than what was originally discovered.”

Patent-pending ChemGen works by speeding up pharmaceutical optimization, a process that normally takes scientists months. With the help of ChemGen and high performance computers, early drug discovery could be achieved within days.

The first step in creating a new drug is to identify a molecular target on which it can act, Wise said. This target plays a role in why a person infected with a virus will experience symptoms.

Once identified, scientists look for chemical keys that can block the function of the target and prevent the negative biological effects of a disease.

“When a pharmaceutical company finds a drug – a chemical ‘key’ that it believes could be valuable – a team of highly skilled chemists can work on that targeted molecule,” said Wise. “It’s not the only molecule they’ll be working with, but they could spend three months of next year creating 1,000 variations of this molecule.”

Unlike the traditional approach to pharmaceutical optimization which tests in a physical lab, ChemGen creates molecular variants of the chemical key by calculation.

This allows ChemGen to examine these variants and determine which one best matches the target protein relative to the original key. “We taught ChemGen the rules of chemistry for these reactions – what can be done and what cannot be done,” said Wise.

ChemGen has the potential to be applied to pharmacy, computational medicine, drug discovery, drug development, and chemical synthesis.

Wise has been working on ChemGen with other scientists and SMU students for over a decade. His original idea was inspired by his work to find compounds that can reverse chemotherapy failure in aggressive cancers with Pia Vogel, SMU professor and director of the Center for Drug Discovery, Design, and Delivery.

“I also hope that the big pharmaceutical companies will also benefit from this technology,” said Wise. “It’s going to bring out new drugs faster and cheaper, which is exactly what we need for the coronavirus and everything that is to follow.”

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