The deployment of artificial intelligence (AI) is revolutionizing neuropharmacology and drug development, allowing the modulation of neurotransmitter systems at the personal level. This review focuses on the neuropharmacology and regulation of neurotransmitters using predictive modeling, closed-loop neuromodulation, and precision drug design. The fusion of AI with applications such as machine learning, deep-learning, and even computational modeling allows for the real-time tracking and enhancement of biological processes within the body. An exemplary application of AI is the use of DeepMind's AlphaFold to design new GABA reuptake inhibitors for epilepsy and anxiety. Likewise, Benevolent AI and IBM Watson have fast-tracked drug repositioning for neurodegenerative conditions. Furthermore, we identified new serotonin reuptake inhibitors for depression through AI screening. In addition, the application of Deep Brain Stimulation (DBS) settings using AI for patients with Parkinson's disease and for patients with major depressive disorder (MDD) using reinforcement learning-based transcranial magnetic stimulation (TMS) leads to better treatment. This review highlights other challenges including algorithm bias, ethical concerns, and limited clinical validation. Their proposal to incorporate AI with optogenetics, CRISPR, neuroprosthesis, and other advanced technologies fosters further exploration and refinement of precision neurotherapeutic approaches. By bridging computational neuroscience with clinical applications, AI has the potential to revolutionize neuropharmacology and improve patient-specific treatment strategies. We addressed critical challenges, such as algorithmic bias and ethical concerns, by proposing bias auditing, diverse datasets, explainable AI, and regulatory frameworks as practical solutions to ensure equitable and transparent AI applications in neurotransmitter modulation.