MD simulations are transforming psychedelic drug discovery from serendipity to precision design. While immediate impact lies in accelerating lead optimization through in silico screening of biased signaling and multimer-selective compounds, broader adoption requires closing the translational gap between simulation predictions and in vivo outcomes. Key advancements will come from AI-refined force fields, integrative structural modeling of receptor complexes, and coupling MD with kinetic pharmacology. The ultimate goal is a predictive "digital pharmacology" platform. Within five years, cloud-based MD screening is expected to become standard, delivering safer, mechanism-based clinical candidates and paving the way for personalized neurotherapeutics.
Zhang et al. (Fri,) studied this question.