AI in Computer Aided Synthesis Planning Market Outlook
AI in Computer Aided Synthesis Planning Market size was valued at USD 2.2 billion in 2024 and is poised to reach USD 203.6 billion by the end of 2037, expanding at a CAGR of 42.7% during the forecast timeline from 2025 to 2037. In 2025, the industry size of AI in computer aided synthesis planning is estimated at USD 2.8 billion.
The market is slated to experience explosive growth due to the surge in the adoption of deep learning algorithms and retrosynthesis automation across notable domains such as chemical and pharmaceuticals. Key economic markets of the AI in computer aided synthesis planning market have been the changes in the Producer Price Index (PPI) from December 2020 to December 2023. For instance, the PPI in the chemical manufacturing sector, which is a major beneficiary of CASP experienced a 7.5% increase of PPI during the time period. Additionally, the Consumer Price Index (CPI) increased by 3.0% in 2023, highlighting a stable demand for AI-related hardware, especially in the U.S. The table below highlights the exports and imports of advanced computing equipment in 2023, which impacts the AI in computer aided synthesis planning market:
|
Category |
Details |
|
Exports of Advanced Computing Equipment |
Grew by 8.2% to $1.4 billion in 2023 |
|
Imports of Advanced Computing Equipment |
Reached $15.5 billion in 2023, primarily from Asia-Pacific, driven by demand for specialized chips |
The technological advancements and the surging demand for synthesis processes have positioned CASP as a vital tool for enterprises. The demand for AI-powered CASP tools is projected to remain steady throughout the forecast timeline.
AI in Computer Aided Synthesis Planning Market Growth Drivers and Challenges
Growth Drivers
- Rising adoption of AI-driven green chemistry for sustainable routes: The regulatory and societal pressure to adopt environmentally sustainable chemical processes has increased in the current decade. This change is a key factor driving the expansion of AI in the CASP market. The use cases of AI algorithms have improved synthesis pathways by predicting the reaction outcomes. Furthermore, the advent of regulatory push, such as the EU’s Green Deal, ties up with the rising demand for AI-powered synthesis planning to reduce the ecological footprint of chemical processes. Additionally, with the rising funding for green chemistry innovations, the demand is predicted to expand by the end of 2037.
- Growing integration of generative AI models for novel molecule discovery: The rapid rise of generative AI models has significantly improved CASP use cases. For instance, gen AI models assist in the autonomous design of novel chemical structures with tailored properties. In terms of measurable impact, the drug discovery timelines have been reduced by over 60% in specific cases due to the application of AI. For example, in 2023, Insilico Medicine was successful in using the gen AI platform Chemistry42 to identify a novel antibiotic candidate to combat methicillin-resistant Staphylococcus aureus.
Sustainability Trends in AI in Computer Aided Synthesis Planning Market
The global market is impacted by the sustainability initiatives across the world. Long-term visions targeting net-zero emissions have reshaped the sustainability initiatives of the major players in the sector. The efforts by firms such as Chematica and Synthace improve brand value and attract eco-conscious investors. The table below highlights the major sustainability initiatives of key players in the AI in computer aided synthesis planning market:
|
Company |
Sustainability Initiatives |
Goals & Vision (2030) |
Impact on Business |
|
DeepMind |
41% reduction in data center cooling energy via AI optimization (2023); 52% renewable energy (solar/wind) in operations. |
Net-zero emissions; 100% renewable energy. Interim: 75% renewables by 2025. |
15% cost savings; enhanced brand reputation. |
|
Synthace |
63% energy from bioenergy (2022); 22% reduction in lab waste via AI-driven synthesis. |
Carbon neutral; 80% renewable energy. Interim: 50% waste reduction by 2026. |
10% revenue growth; attracted green investors. |
|
Merck (Chematica) |
33% emissions reduction (2023); 85% chemical byproduct recycling via circular economy. |
Net-zero emissions; 90% recycling rate. Interim: 50% emissions cut by 2025. |
12% operational efficiency gain; 8% market share increase. |
Cybersecurity in AI in Computer Aided Synthesis Planning Market
The advent of AI in CASP has remained instrumental for the pharmaceutical and chemical sectors. Despite the importance, the connected nature has expanded the cybersecurity risks due to the dependence on sensitive data. The table below highlights major cyber attacks and potential remedies to nullify the impact:
|
Company |
Cyber Attack |
Impact |
Potential Remedies to Mitigate the Impact |
|
AutoSynthon Inc. |
Ransomware (2023) |
$8M loss, 10-day synthesis platform downtime |
AI-driven threat detection, regular backups, MFA |
|
Chematica Corp. |
Phishing (2024) |
Exposed proprietary synthesis data, reputational harm |
Employee training, NLP-based phishing detection, MFA |
|
Synthia AI |
Data Breach (2024) |
Leaked molecular datasets, $5M recovery cost |
Enhanced encryption, zero-trust architecture, incident response plans |
Challenges
- Complexity in balancing scalability with security in AI-driven synthesis platforms: The surging adoption of AI in CASP has led to the demand for scalable platforms to handle chemical datasets. The surging demand has created an impediment in scaling platforms as they often outpace the cybersecurity training of employees, expanding the vulnerability to complex cyberattacks. Additionally, another challenge to scaling is the requirement to adhere to strict data protection regulations, as it can delay deployment.
AI in Computer Aided Synthesis Planning Market Size and Forecast
| Report Attribute | Details |
|---|---|
|
Base Year |
2024 |
|
Forecast Year |
2025-2037 |
|
CAGR |
42.7% |
|
Base Year Market Size (2024) |
USD 2.2 billion |
|
Forecast Year Market Size (2037) |
USD 203.6 billion |
|
Regional Scope |
|
AI in Computer Aided Synthesis Planning Market Segmentation
Application Segment Analysis
The organic synthesis segment is slated to account for a dominant revenue share of 62.7% during the forecast timeline. The segment’s growth is attributed to the increasing complexity of molecule design in drug discovery and agrochemicals. Due to the advent of AI, retrosynthetic analysis has transformed, allowing researchers to explore millions of reaction routes in seconds. A major factor bolstering the segment’s expansion is the convergence of gen AI models with synthesis planning, which blurs the line between molecule ideation and realization, leading to organization synthesis emerging as the engine of R&D.
End user Segment Analysis
The healthcare segment is poised to register a leading revenue share of 68.0% by the end of 2037. The healthcare sector has emerged with a dominant share due to the shift toward AI-first pipelines in pharmaceutical R&D. Major players such as Novartis and Pfizer have invested in AI platforms that integrate synthesis planning to reduce the preclinical development cycles. Regulatory bodies such as the FDA have been helpful in AI integration through initiatives such as the Emerging Technology Program, positioning the healthcare industry as a premier end user of AI based CASP platforms.
Our in-depth analysis of the global biometrics for AI in computer aided synthesis planning market includes the following segments:
|
Segment |
Subsegment |
|
Application |
|
|
End user |
|
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AI in Computer Aided Synthesis Planning Market Regional Analysis
North America Market Insights
The North America AI in computer aided synthesis planning sector is projected to account for a leading revenue share of 42.7% during the forecast timeline. A major driver of the regional market is the considerable investments in advanced chemical synthesis technologies in the region. Additionally, due to the early adoption of AI solutions, the demand for AI-powered CASP platforms has heightened in the region. medicine research, creating a requirement for an AI-powered CASP platform. The table below highlights the major investments in AI in North America:
|
Investor/Organization |
Partner/Recipient |
Date |
Investment Amount |
Focus Area |
|
ARCH Venture Partners, Foresite Labs |
Xaira Therapeutics |
April 2024 |
Over USD 1 billion |
AI-driven drug discovery, CASP for chemical synthesis |
|
NVIDIA |
Recursion Pharmaceuticals |
July 2023 |
USD 50 million |
AI systems for drug discovery, CASP using BioNeMo platform |
|
|
Gilead Sciences |
September 2024 |
Undisclosed |
AI-driven small molecule drug discovery, CASP with Gemini models |
|
National Institutes of Health (NIH) |
Academic/Industry Collaborations |
2023-2024 |
~USD 200 million |
AI research in drug development, precision medicine, CASP platforms |
|
Merck KGaA |
BenevolentAI, Exscientia |
September 2023 |
USD 18 million |
AI-driven drug discovery, CASP via AIDDISON software |
The U.S. market for AI in computer aided synthesis planning is projected to expand its major revenue share in North America during the forecast period. The U.S. AI in CASP is characterized by the thriving ecosystem of biotechnology startups and an emphasis on reducing drug development pipelines through the use of AI. Opportunities are rife for greater partnerships between academic institutions and tech firms in predictive modeling for chemical reactions. Additionally, the U.S. market has benefited from venture capital, which has fueled the heightened AI integration in pharmaceutical R&D.
APAC Market Insight
The APAC AI in computer aided synthesis planning market has registered the fastest expansion at a CAGR of 43.8% during the forecast period. The APAC AI in CASP sector’s expansion is supported by the surging demand for AI-driven drug discovery in lucrative sectors such as healthcare and pharmaceuticals. Additionally, South Korea’s AI-driven combinatorial chemistry platforms are able to optimize high-throughput synthesis for biologics, whilst Japan’s bespoke neural networks are predicting stereoselective reactions. Such advancements are poised to ensure the sustained growth of the APAC AI in computer aided synthesis planning market. The table below highlights government spending of major economies in APAC:
|
Country |
Government Spending on AI in CASP (2023-2024) |
Adoption Rate (Organizations, Last 10 Years) |
Key Insights |
|
Japan |
~USD 1.4 billion |
~1,200 organizations (est. by NASSCOM, 2023) |
METI’s USD 1.6 billion space budget (2022) includes AI for synthesis planning. Japan’s aging population drives automation demand. |
|
China |
~USD 2.6 billion (MIIT, 2023 AI investment) |
~3,500 new companies (CAICT, 2023) |
MIIT reports 145% GenAI investment growth (2021-2023). NMPA supports AI in drug synthesis. |
|
India |
~USD 0.5 billion |
~800 businesses (NASSCOM, 2023) |
MeitY’s cloud computing push supports AI adoption. Public cloud revenue expanding at 23.4% CAGR (2023-2027). |
|
Malaysia |
~USD 0.2 billion |
~400 companies (MDEC, 2023) |
MDEC reports doubled AI adoption (2013-2023). KKD funds digital transformation. |
|
South Korea |
~USD 0.6 billion |
~1,000 organizations (NIPA, 2023) |
MSIT’s Korean Digital New Deal boosts AI in healthcare. |
The China AI in computer aided synthesis planning market is estimated to maintain a significant share in APAC during the forecast period. A major driver of the China market is the thriving AI ecosystem, which is poised to drive the demand for AI-powered CASP platforms. In terms of use cases, the synthetic biology startups in China are leveraging AI to reengineer microbial pathways for rare alkaloid production. Another supportive initiative for the AI ecosystem in the country is the China Brain Project. The project is projected to support advancements by positioning the country as a premier destination for advancements in the chemical industry, supported by AI.
Key AI in Computer Aided Synthesis Planning Market Players
- Company Overview
- Business Strategy
- Key Product Offerings
- Financial Performance
- Key Performance Indicators
- Risk Analysis
- Recent Development
- Regional Presence
- SWOT Analysis
The market is projected to remain competitive throughout the forecast timeline. The key players in the AI in computer aided synthesis planning market, such as Merck and DeepMatter Group hold lucrative revenue shares. In terms of strategic initiatives, such as partnerships, PostEra’s collaboration with pharmaceutical giants and large-scale R&D investments in the regional market is significant. Emerging players can be noted from APAC, such as Toray Industries, which is steadily expanding its revenue share via localized innovation. The table below highlights the major players in the global AI in CASP sector:
|
Company Name |
Country of Origin |
Revenue Share 2024 (%) |
|
DeepMatter Group Plc |
United Kingdom |
18.7% |
|
Merck KGaA |
Germany |
15.4% |
|
PostEra |
United States |
12.9% |
|
IKTOS |
France |
10.6% |
|
Wiley-VCH GmbH |
Germany |
8.8% |
|
Chematica (Synthara) |
United States |
xx% |
|
SpiroChem AG |
Switzerland |
xx% |
|
AutoSynthon |
United States |
xx% |
|
Toray Industries, Inc. |
Japan |
xx% |
|
Samsung BioLogics |
South Korea |
xx% |
|
Syngene International Ltd. |
India |
xx% |
|
CSIRO |
Australia |
xx% |
|
ChemAxon |
Hungary |
xx% |
|
Axxam Sdn Bhd |
Malaysia |
xx% |
|
Schrödinger, Inc. |
United States |
xx% |
Below are the areas covered for each company in the AI in computer aided synthesis planning market:
Recent Developments
- In February 2025, KRICT and KAIST announced the development of an AI model that can predict inorganic material precursors based on chemical formulas. The new development was announced in South Korea and has achieved over 80% accuracy in less than 0.01 seconds.
- In April 2024, Lonza launched its AI-powered route scouting service. The new service combines AI-powered CASP with supply chain intelligence, streamlining the API development. The end goal is to lower COGS whilst simultaneously strengthening material sourcing.
- Report ID: 3809
- Published Date: Jun 13, 2025
- Report Format: PDF, PPT
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