[{"data":1,"prerenderedAt":139},["ShallowReactive",2],{"slug-drug-discovery-in-the-age-of-ai":3},{"post":4,"relatedPosts":137,"relatedBooks":138},{"id":5,"date":6,"date_gmt":7,"guid":8,"modified":10,"modified_gmt":11,"slug":12,"status":13,"type":14,"link":15,"title":16,"content":18,"excerpt":21,"author":23,"featured_media":24,"comment_status":25,"ping_status":25,"sticky":26,"template":27,"format":28,"meta":29,"categories":30,"tags":34,"project_category":35,"contact_email_category":36,"yst_prominent_words":37,"class_list":41,"better_featured_image":51,"acf":74,"yoast_meta":82,"_links":84},57841,"2026-07-02T06:55:25","2026-07-02T04:55:25",{"rendered":9},"https:\u002F\u002Fmedicalfuturist.com\u002F?post_id=57841&_wpnonce=2169b48eca&status=auto-draft&type=post","2026-07-02T06:55:26","2026-07-02T04:55:26","drug-discovery-in-the-age-of-ai","publish","post","https:\u002F\u002Fmedicalfuturist.com\u002Fdrug-discovery-in-the-age-of-ai",{"rendered":17},"Drug Discovery In The Age of AI",{"rendered":19,"protected":20},"\n\u003Cp>Previously, we contemplated the \u003Ca rel=\"noreferrer noopener\" href=\"https:\u002F\u002Fmedicalfuturist.com\u002Fai-assistance-in-clinical-trials-the-practical-opportunities\" target=\"_blank\">practical opportunities\u003C\u002Fa> of the assistance of artificial intelligence (AI) technologies in clinical trials for drug development. Such assistance extends before and after trials commence, and in this article, we will focus on the pre-clinical trial aspect. \u003C\u002Fp>\n\n\n\n\u003Cp>In particular, we will focus on the drug discovery stage which involves the identification and creation of new medications. This process has, traditionally, been a \u003Ca href=\"https:\u002F\u002Fwww.tandfonline.com\u002Fdoi\u002Ffull\u002F10.1080\u002F23808993.2024.2393089\" target=\"_blank\" rel=\"noreferrer noopener\">time-consuming and labour-intensive\u003C\u002Fa> one. In the age of AI, drug discovery can be made more efficient and precise. We will take a look at how this can be the case in this article.\u003C\u002Fp>\n\n\n\n\u003Ch2 class=\"wp-block-heading\">\u003Cstrong>The drug discovery process\u003C\u002Fstrong>\u003C\u002Fh2>\n\n\n\n\u003Cp>The drug discovery process can be considered as the first stage in drug development. This \u003Ca href=\"https:\u002F\u002Fmatchtrial.health\u002Fen\u002Fhow-long-does-it-take-to-develop-a-new-drug\u002F\" target=\"_blank\" rel=\"noreferrer noopener\">usually starts with\u003C\u002Fa> the identification of a target protein that is associated with a disease. Once identified, “high-performance selection” is performed to find molecules that can bind to and influence the target. These molecules become the initial drug candidates.\u003C\u002Fp>\n\n\n\u003Cdiv class=\"wp-block-image\">\n\u003Cfigure class=\"aligncenter size-large\">\u003Cimg loading=\"lazy\" decoding=\"async\" width=\"768\" height=\"432\" src=\"https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2021\u002F09\u002Ftmf_article_291_A-02-768x432.png\" alt=\"\" class=\"wp-image-36305\" srcset=\"https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2021\u002F09\u002Ftmf_article_291_A-02-768x432.png 768w, https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2021\u002F09\u002Ftmf_article_291_A-02-370x208.png 370w, https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2021\u002F09\u002Ftmf_article_291_A-02-1536x864.png 1536w, https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2021\u002F09\u002Ftmf_article_291_A-02.png 1920w\" sizes=\"auto, (max-width: 768px) 100vw, 768px\" \u002F>\u003C\u002Ffigure>\n\u003C\u002Fdiv>\n\n\n\u003Cp>These candidates then need to be optimised to enhance their binding to the target. Afterwards, they are characterised to understand their actions in the human body. Following these steps, a successful molecule can proceed to further drug development stages.\u003C\u002Fp>\n\n\n\n\u003Cp>Traditionally, the drug discovery process has involved \u003Ca rel=\"noreferrer noopener\" href=\"https:\u002F\u002Fwww.tandfonline.com\u002Fdoi\u002Ffull\u002F10.1080\u002F23808993.2024.2393089\" target=\"_blank\">considerable trial-and-error research\u003C\u002Fa> before a drug can proceed to further developmental stages. Now, AI technology can enhance the process.\u003C\u002Fp>\n\n\n\n\u003Ch2 class=\"wp-block-heading\">\u003Cstrong>AI’s role in drug discovery\u003C\u002Fstrong>\u003C\u002Fh2>\n\n\n\n\u003Cp>The assistance of computers and mathematical models in designing new drugs stretches\u003Ca rel=\"noreferrer noopener\" href=\"https:\u002F\u002Fwww.ft.com\u002Fcontent\u002Fb279d3d4-f1b5-4733-8e64-fcbf90d12219\" target=\"_blank\"> as far back as the 1970s\u003C\u002Fa>. However, in \u003Ca rel=\"noreferrer noopener\" href=\"https:\u002F\u002Fmedicalfuturist.com\u002Fcategory\u002Fartificial-intelligence\" target=\"_blank\">the current age of AI\u003C\u002Fa> that we live in, such assistance has taken a new dimension. Such smart algorithms can aid \u003Ca rel=\"noreferrer noopener\" href=\"https:\u002F\u002Fwww.tandfonline.com\u002Fdoi\u002Ffull\u002F10.1080\u002F23808993.2024.2393089\" target=\"_blank\">virtually every step\u003C\u002Fa> in drug discovery and beyond. In the past decade alone, the amount of AI-discovered drugs has significantly increased. In 2023, \u003Ca rel=\"noreferrer noopener\" href=\"https:\u002F\u002Fpharmaceutical-journal.com\u002Farticle\u002Ffeature\u002Fhow-ai-is-transforming-drug-discovery\" target=\"_blank\">46 reached\u003C\u002Fa> phase II and III clinical trials. \u003C\u002Fp>\n\n\n\n\u003Cp>We dedicated an article to the \u003Ca href=\"https:\u002F\u002Fmedicalfuturist.com\u002Fai-assistance-in-clinical-trials-the-practical-opportunities\u002F\" target=\"_blank\" rel=\"noreferrer noopener\">assistance of AI in clinical trials\u003C\u002Fa>. But before reaching these stages, AI can also provide assistance. Here, we will consider the practical side of the drug discovery stage with some concrete examples.\u003C\u002Fp>\n\n\n\u003Cdiv class=\"wp-block-image\">\n\u003Cfigure class=\"aligncenter size-large\">\u003Cimg loading=\"lazy\" decoding=\"async\" width=\"768\" height=\"432\" src=\"https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2023\u002F08\u002Ftmf_article_382-2-s-768x432.png\" alt=\"\" class=\"wp-image-52039\" srcset=\"https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2023\u002F08\u002Ftmf_article_382-2-s-768x432.png 768w, https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2023\u002F08\u002Ftmf_article_382-2-s-370x208.png 370w, https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2023\u002F08\u002Ftmf_article_382-2-s.png 1500w\" sizes=\"auto, (max-width: 768px) 100vw, 768px\" \u002F>\u003C\u002Ffigure>\n\u003C\u002Fdiv>\n\n\n\u003Ch3 class=\"wp-block-heading\">\u003Cstrong>Identifying targets\u003C\u002Fstrong>\u003C\u002Fh3>\n\n\n\n\u003Cp>The analytic prowess of AI models enables them to scan \u003Ca rel=\"noreferrer noopener\" href=\"https:\u002F\u002Fwww.forbes.com\u002Fcouncils\u002Fforbesbusinesscouncil\u002F2024\u002F02\u002F29\u002Fai-is-rapidly-transforming-drug-discovery\u002F\" target=\"_blank\">considerable amounts of datasets\u003C\u002Fa>, from genomic to clinical data. This, in turn, allows them to precisely identify targets and how potential drugs will interact with them, in a time-efficient manner. \u003C\u002Fp>\n\n\n\n\u003Cp>London-based \u003Ca href=\"https:\u002F\u002Fwww.benevolent.com\u002F\" target=\"_blank\" rel=\"noreferrer noopener\">Benevolent AI\u003C\u002Fa> leverages this ability to analyse data from the scientific literature, as well as clinical and chemical databases. Through such an approach, they could develop \u003Ca href=\"https:\u002F\u002Fpharmaceutical-journal.com\u002Farticle\u002Ffeature\u002Fhow-ai-is-transforming-drug-discovery\" target=\"_blank\" rel=\"noreferrer noopener\">a drug to treat ulcerative colitis\u003C\u002Fa> that is undergoing clinical trials.\u003C\u002Fp>\n\n\n\n\u003Cp>“Based on the information that’s provided, [the AI model] is able to almost think and propose something that was previously unknown,” Anne Phelan, chief scientific officer at London-based Benevolent AI, \u003Ca href=\"https:\u002F\u002Fpharmaceutical-journal.com\u002Farticle\u002Ffeature\u002Fhow-ai-is-transforming-drug-discovery\" target=\"_blank\" rel=\"noreferrer noopener\">explained to The Pharmaceutical Journal\u003C\u002Fa>.\u003C\u002Fp>\n\n\n\n\u003Ch3 class=\"wp-block-heading\">\u003Cstrong>Drug formulation\u003C\u002Fstrong>\u003C\u002Fh3>\n\n\n\n\u003Cp>A drug’s formulation, or its chemical structure and composition, determines its effectiveness in practice. Algorithms can be used to predict these characteristics of a candidate and whether it will be effective and safe.\u003C\u002Fp>\n\n\n\n\u003Cp>Drug discovery software developer \u003Ca href=\"https:\u002F\u002Fwww.schrodinger.com\u002F\" target=\"_blank\" rel=\"noreferrer noopener\">Schrödinger\u003C\u002Fa> employs AI models to predict how molecules will behave and the possible outcomes, based on their respective parameters. The company’s tools \u003Ca href=\"https:\u002F\u002Fwww.nasdaq.com\u002Farticles\u002Fschrodinger-is-an-ai-powered-drug-discovery-developer-to-watch\" target=\"_blank\" rel=\"noreferrer noopener\">have been adopted\u003C\u002Fa> by pharma companies such as Pfizer and  AstraZeneca.\u003C\u002Fp>\n\n\n\n\u003Cp>Another promising AI tool for drug formulation is \u003Ca rel=\"noreferrer noopener\" href=\"https:\u002F\u002Fblog.google\u002Ftechnology\u002Fai\u002Fgoogle-deepmind-isomorphic-alphafold-3-ai-model\u002F\" target=\"_blank\">Google’s AlphaFold\u003C\u002Fa>. The model can accurately predict how potential candidates bind to proteins and influence human disease. Isomorphic Labs \u003Ca rel=\"noreferrer noopener\" href=\"https:\u002F\u002Fwww.isomorphiclabs.com\u002Farticles\u002Frational-drug-design-with-alphafold-3\" target=\"_blank\">utilises AlphaFold\u003C\u002Fa> and its own AI models to improve drug design for projects with its pharmaceutical partners.\u003C\u002Fp>\n\n\n\u003Cdiv class=\"wp-block-image\">\n\u003Cfigure class=\"aligncenter size-large\">\u003Cimg loading=\"lazy\" decoding=\"async\" width=\"768\" height=\"768\" src=\"https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2024\u002F08\u002Fai-protein-folding-768x768.png\" alt=\"\" class=\"wp-image-57843\" srcset=\"https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2024\u002F08\u002Fai-protein-folding-768x768.png 768w, https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2024\u002F08\u002Fai-protein-folding-150x150.png 150w, https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2024\u002F08\u002Fai-protein-folding.png 1214w\" sizes=\"auto, (max-width: 768px) 100vw, 768px\" \u002F>\u003Cfigcaption class=\"wp-element-caption\">Source: https:\u002F\u002Fwww.isomorphiclabs.com\u002F\u003C\u002Ffigcaption>\u003C\u002Ffigure>\n\u003C\u002Fdiv>\n\n\n\u003Ch3 class=\"wp-block-heading\">\u003Cstrong>Drug repurposing\u003C\u002Fstrong>\u003C\u002Fh3>\n\n\n\n\u003Cp>As the term suggests, drug repurposing involves employing existing drugs, initially developed for other uses, in new medical applications. This approach can \u003Ca href=\"https:\u002F\u002Fwww.tandfonline.com\u002Fdoi\u002Ffull\u002F10.1080\u002F23808993.2024.2393089\" target=\"_blank\" rel=\"noreferrer noopener\">fast-track drug discovery\u003C\u002Fa> cost-effectively. \u003C\u002Fp>\n\n\n\n\u003Cp>Some companies are using AI for such purposes. For example, US-based Recursion has \u003Ca href=\"https:\u002F\u002Fpharmaceutical-journal.com\u002Farticle\u002Ffeature\u002Fhow-ai-is-transforming-drug-discovery\" target=\"_blank\" rel=\"noreferrer noopener\">three repurposed drugs\u003C\u002Fa> undergoing clinical trials and has partnered with Genentech and Bayer for drug discovery.\u003C\u002Fp>\n\n\n\n\u003Ch2 class=\"wp-block-heading\">\u003Cstrong>Technological limitations and ethical challenges to be acknowledged\u003C\u002Fstrong>\u003C\u002Fh2>\n\n\n\n\u003Cp>Despite the undeniable advantages of AI in aiding drug discovery, there are some limitations to the technology that need to be acknowledged. In particular, the value and reliability of the insights from such models rely on the data used to train them. Some conditions or medical fields such as oncology have more research input and available data; while others, such as tropical diseases, \u003Ca rel=\"noreferrer noopener\" href=\"https:\u002F\u002Fwww.ft.com\u002Fcontent\u002Fb279d3d4-f1b5-4733-8e64-fcbf90d12219\" target=\"_blank\">might not share\u003C\u002Fa> similar levels of available information. Such gaps in data can be filled over time, but this will require patience and adequate resources. \u003C\u002Fp>\n\n\n\n\u003Cp>Furthermore, the ethical considerations in using such tools must not be overlooked. Companies developing AI for drug discovery must ensure the ethical use of training data and that the outputs are not biased in order to have reliable real-world use.\u003C\u002Fp>\n\n\n\n\u003Cp>\u003Cem>Written by Dr. Bertalan Meskó & Dr. Pranavsingh Dhunnoo\u003C\u002Fem>\u003C\u002Fp>\n",false,{"rendered":22,"protected":20},"\u003Cp>Previously, we contemplated the practical opportunities of the assistance of artificial intelligence (AI) technologies in clinical trials for drug development. Such assistance extends before and […]\u003C\u002Fp>\n",16,40965,"closed",true,"","standard",{"_acf_changed":20,"footnotes":27},[31,32,33],7079,504,490,[],[],[],[38,39,40],1621,1833,1607,[42,14,43,44,45,46,47,48,49,50],"post-57841","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-tmf","category-artificial-intelligence","category-future-of-pharma",{"id":24,"alt_text":52,"caption":27,"description":53,"media_type":54,"media_details":55,"post":72,"source_url":73},"fake drugs counterfeit medicine","Counterfeit medicine, fake drugs, substandard or falsified medication, pills, TMF","image",{"width":56,"height":57,"file":58,"sizes":59,"image_meta":70},720,405,"2022\u002F03\u002Ffake-drugs2.png",{"medium":60,"thumbnail":66},{"file":61,"width":62,"height":63,"mime-type":64,"source_url":65},"fake-drugs2-370x208.png","370","208","image\u002Fpng","https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2022\u002F03\u002Ffake-drugs2-370x208.png",{"file":67,"width":68,"height":68,"mime-type":64,"source_url":69},"fake-drugs2-150x150.png","150","https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2022\u002F03\u002Ffake-drugs2-150x150.png",{"aperture":71,"credit":27,"camera":27,"caption":27,"created_timestamp":71,"copyright":27,"focal_length":71,"iso":71,"shutter_speed":71,"title":27,"orientation":71},"0",40903,"https:\u002F\u002Fcdn.medicalfuturist.com\u002Fwp-content\u002Fuploads\u002F2022\u002F03\u002Ffake-drugs2.png",{"cta_type":27,"cta_color":27,"subtitle":27,"key_takeaways":75,"related_books":20,"related_posts_footer":20,"related_posts":20},[76,78,80],{"title":77},"\u003Cp>Drug discovery is the crucial initial stage of drug development but it is typically resource intensive.\u003C\u002Fp>\n",{"title":79},"\u003Cp>Artificial intelligence technologies can aid drug discovery in multiple ways in order to make the process more efficient and precise.\u003C\u002Fp>\n",{"title":81},"\u003Cp>Despite the potentials of the technology, there are still pertinent challenges and the need for ample data to train algorithms for efficient results.\u003C\u002Fp>\n\u003Cp> \u003C\u002Fp>\n",{"yoast_wpseo_title":83,"yoast_wpseo_metadesc":27,"yoast_wpseo_canonical":15},"Drug Discovery In The Age of AI - The Medical Futurist",{"self":85,"collection":91,"about":94,"author":97,"replies":100,"version-history":103,"predecessor-version":107,"wp:featuredmedia":111,"wp:attachment":114,"wp:term":117,"curies":133},[86],{"href":87,"targetHints":88},"https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fposts\u002F57841",{"allow":89},[90],"GET",[92],{"href":93},"https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fposts",[95],{"href":96},"https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Ftypes\u002Fpost",[98],{"embeddable":26,"href":99},"https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fusers\u002F16",[101],{"embeddable":26,"href":102},"https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fcomments?post=57841",[104],{"count":105,"href":106},6,"https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fposts\u002F57841\u002Frevisions",[108],{"id":109,"href":110},60953,"https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fposts\u002F57841\u002Frevisions\u002F60953",[112],{"embeddable":26,"href":113},"https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fmedia\u002F40965",[115],{"href":116},"https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fmedia?parent=57841",[118,121,124,127,130],{"taxonomy":119,"embeddable":26,"href":120},"category","https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fcategories?post=57841",{"taxonomy":122,"embeddable":26,"href":123},"post_tag","https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Ftags?post=57841",{"taxonomy":125,"embeddable":26,"href":126},"project_category","https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fproject_category?post=57841",{"taxonomy":128,"embeddable":26,"href":129},"contact_email_category","https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fcontact_email_category?post=57841",{"taxonomy":131,"embeddable":26,"href":132},"yst_prominent_words","https:\u002F\u002Fapi.medicalfuturist.com\u002Fwp-json\u002Fwp\u002Fv2\u002Fyst_prominent_words?post=57841",[134],{"name":135,"href":136,"templated":26},"wp","https:\u002F\u002Fapi.w.org\u002F{rel}",[],[],1786367663248]