BALTIMORE, Sept. 21, 2022 /PRNewswire/ — Latham Biopharm Group (LBG), in collaboration with researchers from RA Capital Management and Nostrum Biodiscovery, recently published a paper in the Journal of Chemical Information and Modeling (JCIM).
The paper, which is titled “Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures,” was written by LBG team member Thijs Beuming, Ph.D., Principal Consultant, and several co-authors.
The newly published study demonstrates the successful use of AlphaFold protein structures in structure-based lead optimization studies.
The AlphaFold methodology holds great promise for enabling structure-based drug discovery programs for targets where experimental structure determination has not been possible. However, it is uncertain whether these structures are accurate enough as starting points for quantitative prediction of potency.
In the study, Dr. Beuming and his co-authors show that in a large number of cases these predicted structures produce results that are just as accurate as with crystal structures when used with a state-of-the-art computational algorithm (Free Energy Perturbation, or FEP). This finding opens the door to widespread application of FEP in drug discovery programs.
“Thijs and his collaborators’ work demonstrates practical applications of deep learning to the field of drug discovery,” says Joshua Speidel, Ph.D., Managing Partner, LBG. “Their work has the potential to dramatically expand the relevance of computationally driven lead optimization where available data have previously limited efforts, and paves the way for identifying new drug treatments for important diseases.”
To view the paper, click here.
A peer-reviewed scientific journal, the Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. It is regarded as the leading journal for computer-aided drug design. For more information, visit Journal of Chemical Information and Modeling (acs.org).
Latham BioPharm Group (LBG) is a leading life sciences consulting company that works with pharmaceutical, biotech, CROs, academia, and medical device/diagnostic companies to solve complex business, regulatory, and product development challenges. Since 1996, LBG has helped life sciences companies—both large and small—drive long-term value into their organizations. The company’s core services include Product Development, Non-dilutive Funding, and Strategic Consulting. For more information, visit www.lathambiopharm.com.
SOURCE Latham BioPharm Group