The present and future of AI/Physics-Based Drug Discovery Platform: Pharmulator<sup>TM</sup>
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초록
내용
PharmulatorTM is an AI/physics-based drug discovery platform. It is composed of five distinct modules: protein structure optimization, high-throughput virtual screening combined with multiscale simulation, lead optimization through quantum calculation, toxicity prediction, and drug generation modules. The protein structure optimization module uses an inbuilt NAMD or GROMACS engine to perform molecular dynamics simulation in default or user-defined parameters given in a simplified layout. The optimized protein structure can be exported to the docking module to carry out massive docking. The designed or identified small molecule is optimized by an in-built quantum calculation module. Further, toxicity prediction can be carried out to predict the level of toxicity of the given compound with various models. In this talk, we introduce PharmulatorTM, which is an effective multiscale simulation-based platform that aims to reduce the time and cost of the experimental setups of the drug discovery pipeline.