Drug Discovery and Development Archives

From AI transformers to computer-based reasoning to rethinking drug design: AI pioneers discuss the future

Jensen Huang at GTC

In a packed panel discussion at GTC, moderated by NVIDIA Founder and CEO Jensen Huang, the architects of the groundbreaking transformer model gathered to explore their creation’s potential. The panel featured seven of the eight authors of the seminal “Attention Is All You Need Paper” paper, which introduced transformers – a type of neural network designed to handle sequential data, like text or time series, in a way that allows for much more parallel processing than previous architectures like recurrent neural networks (RNNs). Transformers accomplish this through a mechanism called “attention,” which enables the model to differentially weigh the importance of different parts of the input data.

The transformer architecture powers large language models like GPT-4 and has ignited widespread interest in AI applications across industries including in biology, wher…

Creating chemical diversity with flow chemistry

[Orb Pilot Scale up Reactor: Image from Syrris]

Flow chemistry techniques are increasingly being used in drug discovery to provide cost-effective access to a wide range of structurally diverse small molecule analogs, as well as access to previously underused or inaccessible chemistries. There are several ways that this powerful technique can be used to increase structural diversity when building candidate molecules, including linear progression from diverse starting materials, multicomponent reactions around core structural motifs, synthesis of uncommon low diversity starting material sub-sets, and convergent synthesis approaches. The diversity of the starting components is a key consideration when deciding the most suitable strategy for each specific application, but the development of automated, modular flow chemistry systems has made all these approaches far easier to achieve. Here we outline the various methods and…

Genentech’s lab in the loop aims to tap the power of quantity for quality drug discovery

[NVIDIA]

We can design chips that power self-driving cars and create physically-realistic video footage based on text descriptions. Yet, as Genentech’s Aviv Regev pointed out in a session about the company’s lab in the loop at NVIDIA’s GTC conference, the humble cells within us operate with a complexity that still eludes our full understanding.

It turns out that a cell is itself like a computational device with circuits and code, Regev said. These molecular “circuits” interact with each other, receive information, make decisions, and execute them. “These molecular circuits — they’re hard to reverse engineer,” she said. That hasn’t stopped scientists from spending decades trying to model and predict their behavior. “Mostly unsuccessfully, I can tell you,” Regev added.

But what if we could harness the same technological power driving those other breakthroughs to unravel t…

NVIDIA exec on how ‘NIMs’ can help biopharma navigate the challenges of deploying generative AI

[Image courtesy of Nvidia]

The buzz surrounding generative AI may be undeniable, but its real-world impact on heavily-regulated sectors like drug discovery continues to evolve. Consequently, most drug candidates, circa 90%, continue to fail. Kimberly Powell, vice president of Healthcare at NVIDIA, believes that a new microservices-based offering known as NIMs (NVIDIA Inference Microservices) could help pharma firms navigate this maze. “NIMs were built for the healthcare space, which has very private data,” Powell explained. Healthcare companies, including drug developers, “don’t always want to go to a cloud service. They want to do it in their own environment. We want to give them that capability,” she added.

To date, NVIDIA is offering about two dozen new healthcare microservices with more to follow.

NIMs intend to help scale AI deployment across infrastructures

NIMs, which …

NVIDIA expands BioNeMo platform with new foundation models and microservices for AI-powered Drug Discovery

The most recent NVIDIA BioNeMo foundation models can help drug discovery groups design drug molecules virtually. [Credit: NVIDIA]

NVIDIA is putting the power of generative AI for drug discovery into the hands of more pharmaceutical and biotech companies with an expanded collection of AI models and flexible deployment options. More than 100 firms are already using the company’s biomolecular BioNeMo platform to accelerate the development of therapeutics.

“For the first time in history, we can represent the world of biology and chemistry in a computer, making computer-aided drug discovery possible,” said Kimberly Powell, NVIDIA VP of healthcare, in a press briefing. “By helping healthcare companies easily build and manage AI solutions, we’re enabling them to harness the full power and potential of generative AI.”

The latest additions to BioNeMo, announced today at NVIDIA G…

Denmark teams up with Novo Nordisk Foundation, NVIDIA to launch visionary AI research center

A total of 15,128 NVIDIA H100 Tensor Core GPUs (pictured here) will be used in the Denmark AI Innovation Center. The hardware can support the development of advanced AI applications, from protein structure prediction to quantum computing research.

A collaboration between the Novo Nordisk Foundation, the Export and Investment Fund of Denmark (EIFO), and NVIDIA will establish a national AI Innovation Centre in Denmark focused on accelerating research and innovation in fields including healthcare, life science, and quantum computing. The initiative is led on the Danish side by the Novo Nordisk Foundation, which has committed roughly DKK 600 million (around $90 million) toward the initial costs of the center, and the Export and Investment Fund of Denmark (EIFO), which has contributed another DKK 100 million.

In a press briefing, Kimberly Powell, NVIDIA’s VP of healthcare, highlighted Denmark’s “…

Iambic Therapeutics and NVIDIA partner to slash cancer drug development timelines

Using generative AI in drug discovery, Iambic Therapeutics (formerly Entos) has advanced its IAM1363 drug candidate from program launch to clinical studies in fewer than 24 months — a process that often takes several years. Iambic Therapeutics’ AI drug development milestone relied on an alliance with NVIDIA researchers and engineers and through the use of AI tools, including NeuralPLexer, a generative AI model designed to predict the three-dimensional structure and binding interactions of protein-ligand complexes.

The company has since developed the next generation of the model, dubbed NeuralPLexer2 that boasts higher accuracy and new features for biomolecular structure prediction and drug design.

IAM1363 is a selective, brain-penetrant inhibitor designed to treat HER2-driven cancers. It is designed to target metastatic tumors throughout the body, including the brain, while offering a wider therapeutic index and reduced toxicity over existing therapies. Read more

Q&A: How Insilico Medicine’s AI identified a new IPF drug target in record time

Alex Zhavoronkov, Ph.D.

Idiopathic Pulmonary Fibrosis (IPF), a devastating lung disease affecting millions with increasing incidence, may have a new treatment hope thanks to a novel inhibitor of TNIK, a kinase newly implicated in fibrosis, identified using generative AI drug discovery platforms in just 18 months.

Researchers at Insilico Medicine, along with international collaborators, harnessed the power of AI platforms PandaOmics and Chemistry42 to make a breakthrough discovery. Nature Biotechnology recently published the group’s findings, showcase the potential of AI to accelerate drug discovery. The scientists identified TNIK as a promising therapeutic target for fibrotic diseases and developed INS018_055, a potent TNIK inhibitor. Preclinical models demonstrated INS018_055’s superior anti-fibrotic and anti-inflammatory effects compared to current treatments.

Beyond fibrotic diseas…

Could Wegovy’s cardiovascular label expansion be a catalyst for GLP-1 obesity drug coverage?

[catalin/Adobe Stock]

The recent FDA approval of a cardiovascular risk reduction indication for Wegovy (semaglutide) could point toward a significant opportunity for pharma companies seeking to reshape payer perceptions and expand coverage for next-gen metabolic therapies. This regulatory shift, allowing Wegovy to be prescribed for reducing the risk of major adverse cardiovascular events such as heart attack and stroke in addition to weight loss, aligns with mounting payer pressure to address the worsening obesity epidemic, which could impact 60% to 80% of the population of Western nations by the middle of the century. The dynamic has the potential to break down long-standing reimbursement barriers for effective yet costly medications.

Payers reckoning with the complex economics of obesity

There were already signs of change. While around 25% of employers provided coverage for GLP-1 drugs like Wegovy and Ozempic …

Lantern Pharma aims to take drug to phase 3 for $100-200 million with AI-powered approach

Lantern Pharma’s AI-powered sprint

[Adobe Stock]

Lantern Pharma (NASDAQ: LTRN), a publicly traded clinical-stage biotech company with a market cap of around $79 million as of mid-March 2024, is shooting for developing $200 million drugs with a machine learning-based platform.

The oncology-focused firm Lantern Pharma, profiled last year, has developed a new drug (LP-284) in less than three years for under $3 million, which CEO Panna Sharma notes is “unheard of.” By using AI, Sharma projects that the company could develop a drug from concept to phase 3 trials for a price tag of $100–200 million — a small fraction of the typically $2.3 billion drug development price tag.

“We’re developing new drugs in less than two and a half years, from an idea through GMP manufacturing, to orphan indications, and multiple publications at ASH [American Society of Hematology] and SOHO [Society of Hem…

In 2023, Roche and Novartis led the pack in drug pipeline scale

[Adobe Stock]

When reviewing R&D spending trends for 2023, Merck & Co. is a clear outlier given its decision to count its $10.3 billion Prometheus acquisition as an R&D charge. In all, the company committed more than half of its revenue to R&D. But Swiss giants Roche and Novartis remain frontrunners in terms of their pipeline of potential new medications. Both have more than 190 drugs in their pipelines.

Roche’s diversified approach ranges from oncology to ophthalmology

Roche’s focus spans oncology, immunology, neuroscience, and cardiovascular diseases. The company’s oncology portfolio stands out with candidates such as inavolisib and giredestrant that target novel mechanisms in breast cancer. Additionally, Inavolisib, a PI3K inhibitor, targets the PI3Kα isoform, involved in the pathways that drive cell growth and survival. It shows potential not only in breast cancer but also i…

Navigating the cancer progression pathway with liquid biopsy

[Cancer image licensed from Adobe Stock]

Tumor heterogeneity analysis is a challenging but critical step for the advancement of cancer therapy research. DNA mutation interrogation and gene expression pattern evaluation are crucial for predicting a tumor’s response or resistance to specific drug or hormone treatments. Liquid biopsy has emerged as a promising tool, offering a rapid, minimally invasive method for early detection, prognosis, monitoring solid tumor status, and predicting responses to cancer therapy. The concept of liquid biopsy initially centered on the detection of circulating tumor cells (CTCs), and later expanded to include the utilization of circulating tumor DNA (ctDNA) to extract tumor information.

Assessing CTC abundance and phenotypic changes, along with measuring ctDNA concentration, holds the potential for real-time tracking of disease progression, tumor burden and recurrence. Additio…