MBZUAI hosted a two-day workshop on "Big Model AI in Drug Design" starting February 20, 2023. The workshop featured presentations from researchers in public and private institutions working on AI and health. MBZUAI Adjunct Professor Eran Segal opened the workshop with a talk on the Human Phenotype Project. Why it matters: The event highlights the growing interest and activity in applying AI, particularly large models, to advance drug discovery and personalized medicine within the UAE's research ecosystem.
MBZUAI's Professor Le Song is developing an AI-driven simulation to model the human body at societal, organ, tissue, cellular, and molecular levels. The goal is to reduce the time and cost associated with bringing new medicines to market by removing the need for wet lab biological research. Song aims to create a comprehensive model using machine learning. Why it matters: This research could revolutionize drug discovery in the region by accelerating the development process and reducing reliance on traditional research methods.
Shahar Harel, Head of AI at Quris, presented a BIO-AI approach to drug safety assessment using a 'patient-on-a-chip' platform. This platform simulates the human body and generates high-frequency microscopy and biochemical data on drug interactions, considering patient genomics and ethnicity. The data is used to train multimodal deep learning models to predict drug safety and provide patient-specific recommendations. Why it matters: This approach offers a potential alternative to animal models, promising faster and more personalized drug development while reducing safety concerns.
The paper introduces UAE-3D, a multi-modal VAE for 3D molecule generation that compresses molecules into a unified latent space, maintaining near-zero reconstruction error. This approach simplifies latent diffusion modeling by eliminating the need to handle multi-modality and equivariance separately. Experiments on GEOM-Drugs and QM9 datasets show UAE-3D establishes new benchmarks in de novo and conditional 3D molecule generation, with significant improvements in efficiency and quality.
KAUST researchers led by Dr. Niveen Khashab have developed thermosensitive liposomes for controlled drug release, particularly in cancer therapies. The liposomes are designed to release drugs only when they reach heated tumor tissue, minimizing systemic side effects. Cholesterol moieties are used as anchors to create a "nail" or "comb" effect, enabling temperature-triggered drug release inside cells. Why it matters: This targeted drug delivery system could significantly improve the efficacy and reduce the toxicity of cancer treatments.
Daisuke Kihara from Purdue University presented a seminar at MBZUAI on using deep learning for biomolecular structure modeling. His lab is developing 3D structure modeling methods, especially for cryo-electron microscopy (cryo-EM) data. They are also working on RNA structure prediction and peptide docking using deep neural networks inspired by AlphaFold2. Why it matters: Applying advanced deep learning techniques to biomolecular structure prediction can accelerate drug discovery and our understanding of molecular functions.
A KAUST alumnus presented research on using large language models for complex disease modeling and drug discovery. LLMs were trained on insurance claims of 123 million US people to model diseases and predict genetic parameters. Protein language models were developed to discover remote homologs and functional biomolecules, while RNA language models were used for RNA structure prediction and reverse design. Why it matters: This work highlights the potential of LLMs to accelerate computational biology research and drug development, with a KAUST connection.
KAUST researchers are exploring novel chemical reactors and separation processes using mathematical design, with a focus on time and shape variables to enhance transport, heat transfer, and mass transfer. By aligning design, modeling, and 3D printing, they create customized shapes with great complexity and less material. This approach allows for the creation of bespoke reactors and separation processes tailored to specific applications, improving efficiency and reducing energy consumption. Why it matters: This research demonstrates the potential of advanced manufacturing techniques to revolutionize industrial design in the Middle East's chemical and pharmaceutical sectors.