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PULSe Bioinformatics Seminar: Drug Discovery with Machine Learning and AI

February 4, 2021
12:30 PM - 1:30 PM


  • Title: Accelerating Drug Discovery with Machine Learning and AI
  • Olexandr Isayev, Assistant Professor, Department of Chemistry,
  • Carnegie Mellon University


Deep learning is revolutionizing many areas of science and technology, particularly in natural language processing, speech recognition, and computer vision. In this talk, we will provide an overview of the latest developments of machine learning and AI methods and their application to the problem of drug discovery and development at Isayev’s Lab at CMU. We identify several areas where existing methods have the potential to accelerate pharmaceutical research and disrupt more traditional approaches. First, we will present a deep learning model that approximates the solution of the Schrodinger equation. Focusing on parametrization for drug-like organic molecules and proteins, we have developed a single ‘universal’ model that is highly accurate compared to reference quantum mechanical calculations at speeds 10^6 faster. Second, we proposed a novel computational method for the de-novo design of molecular compounds with desired biological properties. The general workflow of the proposed method integrates two deep neural networks – generative and predictive – that are initially trained separately but then trained jointly to generate novel chemical structures with desired properties.  In the proof-of-concept study, we have employed this integrative strategy to design chemical libraries biased toward compounds with either maximal, minimal, or specific ranges of physical properties (like solubility and hydrophobicity) as well as to develop novel kinase inhibitors of JAK2, EGFR, CDK1, and TBK1. This new approach can find general use for generating targeted chemical libraries optimized for a single desired property or polypharmacology.


Olexandr Isayev is an Assistant Professor at the Department of Chemistry at Carnegie Mellon University. In 2008, Olexandr received his Ph.D. in computational chemistry. He was Postdoctoral Research Fellow at the Case Western Reserve University and a scientist at the government research lab. During 2016-2019 he was a faculty at UNC Eshelman School of Pharmacy, the University of North Carolina at Chapel Hill. Olexandr received the “Emerging Technology Award” from the American Chemical Society (ACS) and the GPU computing award from NVIDIA. The research in his lab focuses on connecting artificial intelligence (AI) with chemical sciences.

Please join the online bioinformatics seminar this week on February 4th (Thursday), 12:30-1:30 pm EDT. 

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