Generating novel, drug-like molecules optimized for serotonin receptors using bio-inspired evolutionary algorithms and machine learning. Accelerating the future of mental health treatment.
AI-powered molecular intelligence designed for the unique challenges of CNS drug development
Proprietary AI algorithms generate vast libraries of novel molecules targeting serotonin receptors for mental health and neurological therapeutics.
Multi-objective optimization ensures molecules are drug-like, brain-penetrant, cardiac-safe, and synthesizable while maximizing target binding affinity.
Industrial-scale production capacity generating millions of novel molecules monthly with comprehensive quality assurance and automated validation workflows.
Proprietary AI-driven molecular discovery platform with patent-pending bio-inspired optimization
8.5M molecules/month production capacity with parallelized infrastructure and distributed computing
Simultaneous optimization for binding affinity, selectivity, ADMET properties, synthetic accessibility, and novelty
99.85% freedom-to-operate clearance with comprehensive patent landscape analysis on all generated compounds
Full coverage across 5-HT2A, 5-HT2B, and 5-HT2C receptors with selectivity profiling and cross-target analysis
Our molecular libraries serve pharmaceutical companies, biotech firms, and research institutions worldwide
Non-hallucinogenic 5-HT2A agonists and psychoplastogens for depression and PTSD treatment
Novel antipsychotics with improved efficacy profiles and reduced extrapyramidal side effects
Alternative therapeutic pathways for patients unresponsive to current SSRI treatments
5-HT2C targeted compounds for obesity and metabolic regulation
5-HT2B liability assessment and selectivity optimization for safer drug candidates
Contact us to learn about molecular library licensing, custom generation services, or partnership opportunities.
Start a Conversation →Blackspire Molecular was founded in 2025 with a mission to accelerate drug discovery for CNS therapeutics. Based in the United Kingdom and supported by Innovate UK, we've generated over 2.1 million novel molecules, establishing one of the world's largest AI-designed molecular libraries for serotonin receptor therapeutics.
Science-first drug discovery powered by artificial intelligence
We leverage validated bioactivity data from ChEMBL and proprietary sources to seed our generative algorithms with chemically meaningful starting points.
Our patent-pending Physarum-inspired optimization algorithm explores chemical space through intelligent structural modifications, achieving 8× better hit rates than conventional approaches.
Advanced scoring algorithms evaluate candidates across binding affinity, receptor selectivity, ADMET properties, BBB penetration, cardiac safety, and synthetic accessibility.
Comprehensive filtering including PAINS screening, structural alerts, hERG liability assessment, and patent FTO analysis ensures only the highest-quality candidates enter our commercial library.
Enterprise-grade molecular discovery capabilities
Ensemble machine learning combining Random Forest and Graph Neural Network models trained on comprehensive ChEMBL bioactivity data.
100% accuracy in identifying all 11 known clinical 5-HT2A compounds including psilocin, DMT, LSD, and risperidone in blind validation.
85+ computed descriptors per molecule including ADMET predictions, CNS MPO scoring, cardiac safety assessment, and retrosynthesis strategies.
Combining machine learning expertise with deep domain knowledge of CNS therapeutics to pioneer the next generation of drug discovery.
Supported by Innovate UK
Get in Touch →Whether you're interested in molecular library licensing, custom generation services, or exploring partnerships, we're here to help.
We respond to all inquiries within 24 business hours
Email: contact@blackspiremolecular.com
Location: United Kingdom