Treatments that can completely resolve brain diseases have yet to be discovered. Omics is a novel technology that allows researchers to understand the molecular pathways underlying brain diseases. Multiple omics, including genomics, transcriptomics, and proteomics, and brain imaging technologies, such as magnetic resonance imaging, positron emission tomography, and electroencephalography, have contributed to brain disease-related therapeutic target detection. However, new treatment discovery remains challenging. We focused on establishing brain multi-molecular maps using an integrative approach of omics and imaging to provide insights into brain disease diagnosis and treatment. This approach requires precise data collection using omics and imaging technologies, data processing, and normalisation. Incorporating a brain molecular map with the advanced technologies through artificial intelligence will help establish a system for brain disease diagnosis and treatment through regulation at the molecular level.