Traditional drug discovery is a long, expensive, and complex process. Advances in Artificial Intelligence (AI) and Machine Learning (ML) are beginning to change this narrative. Here, we provide a comprehensive overview of different AI and ML tools that can be used to streamline and accelerate the drug discovery process. By using data sets to train ML algorithms, it is possible to discover drugs or drug-like compounds relatively quickly, and efficiently. Additionally, we address limitations in AI-based drug discovery and development, including the scarcity of high-quality data to train AI models and ethical considerations. The growing impact of AI on the pharmaceutical industry is also highlighted. Finally, we discuss how AI and ML can expedite the discovery of new antibiotics to combat the problem of worldwide antimicrobial resistance (AMR).

Traditional drug discovery techniques are all about brute force--and a little bit of luck. Basically, large-scale, high-throughput screening is used to cover a search space. The process is a little like conducting antisubmarine warfare without the benefit of sonar. Unsurprisingly, very few of the depth charges (drug candidates) hit their targets and achieve the desired results (successful clinical trials). The seas are simply too vast.

Last year, Alphabet's DeepMind announced its AlphaFold 2 AI showed it could predict how certain proteins would fold in a way that was competitive with experimental data. The news was met with enthusiasm by the scientific community, but it wasn't clear at the time what the breakthrough would mean in practical terms. Now we have a better idea with Alphabet announcing the creation of a new subsidiary called Isomorphic Labs. The company states its goal is to "reimagine" the process of developing new drugs with an AI-first approach. "We believe that the foundational use of cutting edge computational and AI methods can help scientists take their work to the next level, and massively accelerate the drug discovery process," Demis Hassabis, the founder and CEO of Isomorphic Labs said.

This seminar forms part of the AI3SD Online Seminar Series that will run across the winter (from November 2020 to April 2021). This seminar will be run via zoom, when you register on Eventbrite you will receive a zoom registration email alongside your standard Eventbrite registration email. Where speakers have given permission to be recorded, their talks will be made available on our AI3SD YouTube Channel. The theme for this seminar is Robots, AI and NLP in Drug Discovery. Abstract: Natural Language Processing (NLP) has been used in drug discovery for decades.