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How AI helps scientists design the next generation of medicines

Designing and developing a new medicine is an expensive, failure-prone scientific challenge. A new drug can take many years to develop, at the cost of a significant investment. And even then, most possible candidates never reach the patient. For biologic medicines, therapies made from engineered proteins rather than synthetic chemistry (which are often used to treat conditions across most major acute and chronic diseases), the complexity is even greater.

Scientists explore vast quantities of possible molecules, looking for the rare few that will bind to the right target, remain stable in the human body, and be manufacturable at scale. Today, AI is speeding up these processes and has quickly become a core part of the infrastructure in pharmaceutical R&D.

AI-assisted design is a growing part of how biologic drug candidates are developed, and companies like AstraZeneca are actively building its engineering teams to push this further. “Everything we do, whether it’s design, make, test, or analyze, is now computationally enhanced,” says Puja Sapra, senior vice president and head of R&D biologics engineering and oncology targeted discovery at AstraZeneca. “The cycle times are getting shorter while productivity and innovation increase.”

Sapra explains that AstraZeneca’s approach follows a build-measure-learn loop. AI generates or prioritizes candidate molecules computationally, predicting which designs are most likely to succeed. Scientists then focus lab resources only on the top-ranked candidates. This leads to a tighter feedback cycle with fewer dead ends, faster iteration, and the ability to go after disease targets that were previously considered untreatable by medicine. Because the number of possible molecular combinations far exceeds what any human team can systematically explore, using AI to narrow and refine the options for testing has become a major focus in biologics drug design.

Navigating complex drug design problems

Beyond accelerating timelines, AI is also being applied to the discovery of entirely new classes of medicines. Traditional biologics typically target one disease pathway. The next generation of drugs can hit multiple targets simultaneously or precisely deliver therapeutic payloads to specific cells. Achieving this requires optimization across many variables at once. Looking ahead AI-driven models could help design these increasingly complex, multi-specific biologics, explains Puja Sapra. “For example,” she continues, “such models could help identify which two or three targets to prioritize based on the underlying biology, then optimize across multiple parameters to balance a molecule’s potency, stability, manufacturability, and safety.” “Drugging the undruggable is becoming a reality,” Sapra says. “These technologies will eventually enable us to develop medicines against targets once thought impossible to reach. The potential for benefit to patients is remarkable.”

The data moat

McKinsey estimates that generative AI, combined with other computational tools, could cut drug discovery timelines by as much as 50%. But every AI model is only as good as its training data. In drug discovery, that means ample quantities of high-quality biological data. Experiments can provide a rich source of such data. Whether they succeed or fail, each experiment generates a signal about what does and does not work.

“Data is our differentiator,” says Sapra, explaining how the company’s datasets are proprietary and multimodal and include molecular structures, binding measurements, safety profiles, and manufacturing outcomes. “We’ve built an intentionally diverse portfolio across multiple disease areas and drug types. All of that data empowers us to fine-tune frontier AI models with richer, more representative training sets.” She continues, “Further, we have invested in deep screening technologies to generate additional datasets required in volume to constantly refine and validate our models.”

Building an autonomous discovery engine

To bring all of that data together in one place, AstraZeneca is building what it calls a “lab of the future” facility in Kendall Square, Cambridge, Massachusetts where AI and robotic automation will be able to form a continuous, closed-loop discovery system. “Where a self-driving car uses sensors and models to navigate its environment, this system uses AI to make predictions, robotic systems to execute experiments, and instruments to generate data,” explains Sapra. That data feeds directly back into the models, accelerating each subsequent cycle.

“Throughout, scientists will remain central to the process, providing the oversight, judgement, and strategic direction that ensure outputs are explainable, tolerable, and directed toward potential patient benefit,” she adds.

Eventually, automated high-throughput systems will be able to make and evaluate thousands of molecular interactions on a weekly basis. “This will generate AI-ready data at a scale that traditional workflows cannot match,” Sapra says. “Robotic sample handling, automated quality checks, and integrated data pipelines also have the potential to help accelerate early drug development timelines significantly.”

The next frontier: Generating medicines from scratch

Ultimately, Sapra says, the end-state vision for AI in biologic drug discovery is what the field calls “de novo” design. For this, the goal is for AI to generate entirely new protein sequences that precisely fit the desired drug properties. This includes designing the structure, predicting safety, how it will behave in the body and how to make it manufacturable.

“The field is making great progress toward a completely AI-generated biologic, designed from scratch all the way to a clinical candidate,” Sapra says. “As we continue to leverage frontier models and fine-tune them with the right datasets, we bring ourselves closer to this reality. I believe it will come. It’s a matter of time.”

Several key elements are needed to reach this point, however. First is richer and more standardized training data across the industry. Second, robust evaluation benchmarks for AI-generated candidates. And third, teams that know how to work at the intersection of machine learning and biology. Of all the prerequisites, however, safety prediction may be the most consequential, and perhaps the least discussed, Sapra says.

“One of the hardest problems in de novo design is predicting whether a computationally generated molecule will be safe in the human body,” Sapra explains. AstraZeneca is tackling this with what amounts to virtual clinical trials. These are advanced cell systems and micro-scale organ models that function as physical testbeds, paired with AI that learns from their outputs.

 “These systems have the potential to generate enhanced biological signals without traditional testing bottlenecks, and they’re a critical missing piece in closing the loop between AI-generated designs and clinical-ready candidates,” Sapra adds.

A shift currently underway is the move toward agentic AI systems that can simultaneously generate molecule candidates and predict how efficacious and safe they are likely to be. These autonomous workflows can connect disease-level insights directly to molecule design, bridging what were previously separate data silos. “The complexity of the biology goes hand-in-hand with the design of the molecule,” summarizes Sapra.

Human talent unlocks AI potential

The transformation underway in biologics is not just about technology. “With more autonomous systems, human oversight remains at the heart of this approach—ensuring explainable and ethical AI for the benefit of patients,” says Sapra.

For scientists, working with AI is a collaborative process. “Scientists will work hand-in-hand with these model systems,” she says. “There will be a world where models will design molecules, then scientists will work with the systems to test those molecules and put all that data together.” Through this process of human checks, balances, and judgement calls, the models will evolve and constantly improve, ultimately with potential to benefit patients.

For engineers, designing and building effective systems ready for human-AI collaboration will mean ensuring high levels of model transparency and explainability. According to Sapra, AstraZeneca’s engineering teams include data scientists, automation specialists, and AI engineers, who are developing systems that act as “thinking partners” rather than black boxes. “Engineers are designing systems that generate, validate, and learn at speed. And the problems are genuinely hard: Multimodal data fusion, closed-loop optimization, uncertainty quantification, and interpretability at the point of clinical decision-making,” she adds.

In taking on such technically demanding challenges, engineers and scientists have the opportunity to contribute to the research and development of potentially life-changing treatments for many diseases, says Sapra. “The biologic medicines we can develop today, and those we’ll design tomorrow, depend on combining world-class AI and engineering talent with deep scientific expertise.”

This article has been initiated and funded by AstraZeneca.  Z4-85058, July 2026.

This content was produced by Insights, the custom content arm of MIT Technology Review. It was not written by MIT Technology Review’s editorial staff. It was researched, designed, and written by human writers, editors, analysts, and illustrators. This includes the writing of surveys and collection of data for surveys. AI tools that may have been used were limited to secondary production processes that passed thorough human review.

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The foundational elements of AI architecture that IT leaders need to scale

With the rapid progress of AI capabilities and the move to agentic systems, organizations are expanding their use cases as the technology continues to grow. That constant evolution also introduces risk, leaving IT leaders to wonder which investments will prove valuable even six months into the future.

Returning to the foundational elements of AI architecture—the structural framework required for deploying and managing reliable, integrated AI systems at scale—allows technology leaders to make astute decisions today while supporting a future of AI agents that can retrieve information, make decisions, and execute complex workflows across systems.

Four elements of AI architecture you can count on

The following capabilities provide a stable compass on the path to production-ready deployment, regardless of how the underlying technology evolves.

1. Prepare data for AI at scale

Models are only as reliable as the data they can access, and poor data quality leads to AI hallucinations, bias, and unreliable outputs.

Most enterprises rely on legacy systems, inconsistent data structures, fragmented ownership, and incomplete datasets, making it difficult to scale AI effectively. Powerful as it is, AI itself cannot solve these underlying data problems.

As Adnan Adil, CIO of Elastic, explains: “The data is a durable part of AI architecture because without it, these models won’t run, won’t provide the right context, or won’t give the right level of services that we’re looking to implement.” Industry surveys consistently cite data quality as one of the greatest barriers to AI success. “The data quality has to be good; otherwise, the user loses confidence in the system,” says Adil.

An effective AI strategy begins with connecting data across the organization and ensuring it is organized, accurate, governed, and accessible in real time. These considerations are most effective when built into models and architecture from the start. Scalable data architecture allows AI systems to evolve alongside the business and connect reliably to the internal information needed to deliver meaningful value.

Gartner predicts that companies will abandon 60% of all AI projects through 2026 if they are not supported by AI-ready data. Avoiding that outcome includes clear data standards and ownership, clean and labeled data, and pipelines that support real-time retrieval.

2. Use context engineering to deliver the right data to every AI query

Context engineering ensures that the model draws on the most pertinent information for each query, selecting and organizing the data needed to produce accurate answers efficiently.

Effective context engineering shapes the inputs that guide AI reasoning and action. While prompt engineering focuses on how a request is worded, context engineering designs the entire information environment around the model: retrieving the right data and presenting it in a structured, machine-readable way. Many organizations are discovering that reliable AI depends as much on context quality as on the strength of the model.

Context engineering relies on a modernized, unified data foundation as well as retrieval and memory systems such as retrieval augmented generation (RAG) and vector databases. It also requires careful prioritization to determine what information matters most, what should be excluded, and when different types of information should be used. Feeding models too much context can dilute relevant details, increase costs, and slow response times.

“Minimum context, correct and current data, and machine-readable information are critical to effective context engineering,” Adil says.

3. Build AI governance and LLM observability in from the start

Strong governance and LLM observability help organizations maintain control over how AI systems use data, monitor system performance, and identify problems before they affect operations.

In the absence of clear controls around retrieval, workflows, and model usage, AI systems often process far more information than necessary. This inefficiency also drives up operating costs by requiring additional computing resources, often reflected in higher token consumption and API charges.

Governance also works in tandem with robust security. AI expands the attack surface, introducing risks such as prompt-based data leakage, model vulnerabilities, and adversarial inputs. Protecting sensitive information requires strong access controls, monitoring, and oversight.

Adil notes that essential controls — including those related to security, granular cost management, project controls, data security, and architecture—are frequently insufficient.

For governance systems to support transparent, compliant, trustworthy, and cost-effective AI, organizations cannot leave them as a layer to add later. Governance structures need to be embedded into architecture, workflows, and decision-making processes from the outset.

When governance is established from the start, it enables robust observability. Observability helps organizations understand how AI applications are performing in practice. Mechanisms for LLM observability and benchmarking allow teams to assess accuracy and utility over time, monitor adoption patterns, and adjust systems as conditions change. Observability also helps organizations gain trust by increasing visibility of model performance, behavior, and failure points.

Furthermore, observability is essential to get ROI of AI initiatives, as the benefits of it are often indirect and business value depends heavily on how systems are adopted and used. Real-time visibility into AI behavior allows organizations to measure performance against expectations, identify gaps between intent and reality, and continuously refine systems as requirements evolve.

In a 2026 report from Elastic, 85% of IT decision makers expect to enable LLM observability for their internal generative AI apps.

“Observability is actually huge. We can use observability data for cost control, decision-making, and engineering efficiency,” Adil says.

4. Keep humans in the loop

The thoughtful design, integration, and governance that maximize AI value demand specialized in-house expertise. Nearly 70% of respondents in Deloitte’s 2025 Tech Executive Survey report plan to grow teams in direct response to generative AI, a clear contrast to widely reported AI-related cuts. Adil agrees: “We think the people aspect is largely what’s going to make AI impactful going forward.”

As AI systems become more embedded in operations, organizations need people who can govern workflows, evaluate outputs, redesign processes, and adapt systems as conditions change. Evolution toward increasingly autonomous tools requires teams skilled in prompt engineering, orchestration, and change management. 

Talent adept at critical thinking and prepared to adapt with technology’s rapid advances will be in high demand. Although turnover brings in fresh thinking, it also presents high costs in system continuity, institutional understanding, and innovation. Human-centered strategy needs to be built into AI execution stages to ensure smooth implementation. 

As Adil says, “Many aspects of the stack are moving very, very fast, but institutional knowledge and the ability to adapt remain durable.

Thoughtful AI investment for future growth

As AI systems evolve from single-task assistants to increasingly autonomous agents, the organizations best positioned to benefit will be those that invest in the underlying systems, governance, and expertise that make AI reliable at scale.

Tech leaders who focus on these fundamentals can move effectively from experimentation to reliable, production-level deployment in the medium term, confident that these elements will remain relevant and adaptable amid constant advancements.

“We fundamentally believe that with these tools, velocity of work will get much faster,” Adil says. “We are really focused on how we can do work with these tools in ways we had not thought of before.”

Learn more about how Elastic is building an AI-first enterprise with these core foundational components.

This content was produced by Insights, the custom content arm of MIT Technology Review. It was not written by MIT Technology Review’s editorial staff. It was researched, designed, and written by human writers, editors, analysts, and illustrators. This includes the writing of surveys and collection of data for surveys. AI tools that may have been used were limited to secondary production processes that passed thorough human review.

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