Accelerating AI-driven Molecular Modeling with COSMIC

Researchers at Insilico Medicine, a clinical stage AI-driven drug discovery company, have developed a new adversarial generative framework for molecular conformation space modeling called COSMIC (molecular conformation space modeling in internal coordinates) that can provide important insights into the 3D positioning and activity of molecules to help drive decisions about drug design.
Published in the Journal of Chemical Information and Modeling, COSMIC provides accurate conformation space modeling more quickly than recent state-of-the-art diffusion models. The framework relies on a two-step process that involves constructing a conformation through internal coordinates and then predicting the distances between neighboring atoms to quickly refine the initial conformation.
COSMIC also introduces a new energy-based metric called RED (Relative Energy Difference) which evaluates the physical plausibility of generated conformations by accounting for conformation energy. This metric allows for large-scale, quantitative comparisons of energetic performance.
Learn more: www.eurekalert.org/news-relea...