November 02, 2022

Scripps Research receives $5.2M award to establish computer-aided drug discovery national resource The five-year grant will support the development and distribution of innovative computational tools for advanced drug discovery

November 02, 2022

LA JOLLA, CA While drug discovery can be costly, time-intensive and challenging, emerging computational tools are dramatically accelerating the process. Scripps Research associate professor Stefano Forli, PhD, has been awarded a $5.2M grant from the NIH National Institute of General Medical Sciences (NIGMS) to develop and distribute these innovative technologies for rapid, efficient drug discovery.

The award, which will provide funding over a five-year period, will help establish a national resource that will make advanced computational docking methods accessible to a wide community of researchers. In addition to Scripps Research, only four other centers of excellence across the country have received one of these highly competitive grants.

Drug discovery is often held up by the time and expense it takes to identify potential drug candidates against newly discovered biological targets, says Forli, who works in the Department of Integrative Structural and Computational Biology. With the support from the NIGMS award, we can continue building our computational tools that will enable researchers to identify small molecules that have the potential to be new drugs at a fraction of the time and cost of traditional methods.

Computational docking refers to a method for predicting how a molecule will interact when binding to a specific target, and it is an essential component in structure-guided drug discovery. With the grant, Forli will streamline the use of AutoDock the most widely used docking software to virtually screen large databases of commercially available chemical compounds to target specific proteins of interest. This national resource will also integrate additional computational tools, including molecular dynamics and AI-powered protein structure prediction, to explore more about protein function and interactions with therapeutic molecules.

The grant will enable Forli and his team to maintain and modernize the AutoDock Suite software, which has been developed with funding from the NIH and with contributions from technology companies such as IBM, Intel and NVIDIA. This includes adapting it to evolving hardware platforms and operating systems, incorporating the latest algorithmic developments and supporting its large user community. In parallel with these efforts, an important goal of the proposed resource is to chart a path toward a self-sustained software ecosystem where contributors from around the world will contribute to maintaining and further developing the AutoDock software even after the lifetime of the award.

We have a long track record of developing open-source software that is usable, useful and available to the community, Forli adds. This grant allows us to continue that trajectory.

Integrative Structural & Computational Biology Forli, Stefano

LINK:	https://www.scripps.edu/news-and-events/press-room/2022/20221102-forli...
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