<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE root>
<article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" article-type="research-article" dtd-version="1.1d1" xml:lang="en"><front><journal-meta><journal-id journal-id-type="publisher">REMEDIUM</journal-id><journal-title-group><journal-title>REMEDIUM</journal-title></journal-title-group><issn publication-format="print">1561-5936</issn><issn publication-format="electronic">2658-3534</issn><publisher><publisher-name>Joint-Stock Company Chicot</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="publisher-id">1816</article-id><article-id pub-id-type="doi">10.32687/1561-5936-2025-29-3-213-220</article-id><article-categories><subj-group subj-group-type="heading"><subject>Original Article</subject></subj-group></article-categories><title-group><article-title>Main areas and prospects for using artificial intelligence and machine learning to accelerate the development of new medicines</article-title></title-group><contrib-group><contrib contrib-type="author"><name name-style="western"><surname>Koshechkin</surname><given-names>Konstantin Aleksandrovich</given-names></name><bio></bio><email>k.koshechkin@lpt.digital</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author"><name name-style="western"><surname>Lavrenteva</surname><given-names>Larisa Ivanovna</given-names></name><bio></bio><email>Lavl2004@mail.ru</email><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author"><name name-style="western"><surname>Romanov</surname><given-names>Philip Aleksandrovich</given-names></name><bio></bio><email>rfa2010@ya.ru</email><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author"><name name-style="western"><surname>Yavorsky</surname><given-names>Alexandr Nikolaevich</given-names></name><bio></bio><email>mail.ru</email><xref ref-type="aff" rid="aff-3"/></contrib></contrib-group><aff id="aff-1">Eurasian Academy of Good Practices, Moscow, Russia</aff><aff id="aff-2">Yaroslavl State Medical University of the Ministry of Healthcare of the Russian Federation, Yaroslavl, Russia</aff><aff id="aff-3">Association of Participants in the Circulation of Medicines and Medical Devices, Moscow, Russia</aff><pub-date date-type="epub" iso-8601-date="2025-12-15" publication-format="electronic"><day>15</day><month>12</month><year>2025</year></pub-date><issue>3</issue><fpage>213</fpage><lpage>220</lpage><history><pub-date date-type="received" iso-8601-date="2025-10-17"><day>17</day><month>10</month><year>2025</year></pub-date></history><permissions><copyright-statement>Copyright © 2025,</copyright-statement><copyright-year>2025</copyright-year></permissions><abstract>The article is dedicated to the directions and prospects of using artificial intelligence (AI) and machine learning (ML) in the development of new medicines. Innovative approaches have been presented that radically transform traditional processes of drug discovery and development. The main applications of AI/ML are presented: target identification and validation, molecular design, prediction of drug compound properties, and laboratory process automation. Technological solutions in this field are presented, such as Direct-to-Biology platforms, CRISPR technologies, high throughput imaging, and generative AI models. The key advantages of implementing AI/ML include accelerating medicines development, reducing costs, enhancing prediction accuracy, and expanding molecular design capabilities. To realize this potential, it is necessary to continue investing in technology and training specialists with an interdisciplinary profile. The integration of AI into research opens up new prospects for developing innovative, personalized treatment methods.</abstract><kwd-group xml:lang="en"><kwd>overview, artificial intelligence, machine learning, medicines develop</kwd></kwd-group><kwd-group xml:lang="ru"><kwd>обзор, искусственный интеллект, машинное обучение, разработка лекарственных средств</kwd></kwd-group></article-meta></front><body></body><back><ref-list><ref id="B1"><label>1.</label><mixed-citation>Simonyan K., Zisserman A. Very deep convolutional networks for large-scale image recognition. arXiv preprint arXiv:1409.1556. 2014.</mixed-citation></ref><ref id="B2"><label>2.</label><mixed-citation>Drug Discovery — ELRIG [Electronic resource]. URL: https://elrig.org/portfolio/drug-discovery-2024/ (accessed: 02th January 2025).</mixed-citation></ref><ref id="B3"><label>3.</label><mixed-citation>Sheikh M, Iqra F, Ambreen H, Pravin KA, Ikra M, Chung YS Integrating artificial intelligence and high-throughput phenotyping for crop improvement. J. Integr. Agric. 2024;(23):1787—1802.</mixed-citation></ref><ref id="B4"><label>4.</label><mixed-citation>Fang S, Wei R, Cui Y, Su L. Advancing AI protein structure prediction and design: from amino acid “bones” to new era of all-atom “flesh”. Green Carbon. 2024;(2):209—210.</mixed-citation></ref><ref id="B5"><label>5.</label><mixed-citation>Pioneering TechBio Solutions in Drug Discovery. Recursion [Electronic resource]. Available from: https://www.recursion.com/ (Аccessed: 02th January 2025).</mixed-citation></ref><ref id="B6"><label>6.</label><mixed-citation>Stevens R, Bendito-Mol E, Battersby DJ, Miah AH, Wellaway N, Law RP at all. Integrated Direct-to-Biology Platform for the Nanoscale Synthesis and Biological Evaluation of PROTACs. Journal of medicinal chemistry. 2022;66(22):15437—15452. DOI: 10.1021/acs.jmedchem.3c01604</mixed-citation></ref><ref id="B7"><label>7.</label><mixed-citation>Abbasi AF, Asim MN, Dengel A. Transitioning from wet lab to artificial intelligence: a systematic review of AI predictors in CRISPR. J Transl Med. 2025;23(1):153. DOI: 10.1186/s12967-024-06013-w</mixed-citation></ref><ref id="B8"><label>8.</label><mixed-citation>Advancing Gene Editing with ePsCas9 Technology [Electronic resource]. Available from: https://www.astrazeneca.com/what-science-can-do/topics/clinical-innovation/advancing-gene-editing-with-epscas9-technology.html (Аccessed: 02th January 2025).</mixed-citation></ref><ref id="B9"><label>9.</label><mixed-citation>Degtev D, Bravo J, Emmanouilidi A, Zdravković A, Choong O, Touza J et al. Engineered PsCas9 enables therapeutic genome editing in mouse liver with lipid nanoparticles. Nature Communications. 2024;15(1):1—15.</mixed-citation></ref><ref id="B10"><label>10.</label><mixed-citation>On the CRISPR horizon: democratising access to genome-editing technologies. Available from: https://www.drugtargetreview.com/article/107337/on-the-crispr-horizon-democratising-access-to-genome-editing-technologies/ (Accessed: 02th January 2025).</mixed-citation></ref><ref id="B11"><label>11.</label><mixed-citation>Constructive Bio. Available from: https://www.constructive.bio/. (Accessed: 02th January 2025).</mixed-citation></ref><ref id="B12"><label>12.</label><mixed-citation>Chen L, Xin X, Zhang Y, Li S, Zhao X, Li S. et al. Advances in Biosynthesis of Non-Canonical Amino Acids (ncAAs) and the Methods of ncAAs Incorporation into Proteins. Molecules. 2023;28(18):6745.</mixed-citation></ref><ref id="B13"><label>13.</label><mixed-citation>Chen Y, Jin S, Zhang M, Hu Y, Wu KL, Chung A. et al. Unleashing the potential of noncanonical amino acid biosynthesis to create cells with precision tyrosine sulfation. Nat Commun. 2022;(13):5434.</mixed-citation></ref><ref id="B14"><label>14.</label><mixed-citation>Automating Discovery: Laboratory Automation, High Throughput Experimentation, Diagnostics and Laboratory Robotics/AI. Available from: https://eu-robotics.net/2024-09-fll-white-paper-launched-on-lab-robotics/ (accessed: 02th January 2025).</mixed-citation></ref><ref id="B15"><label>15.</label><mixed-citation>Towards a research roadmap for laboratory robotics — 2024 — Wiley Analytical Science. Available from: https://analyticalscience.wiley.com/content/article-do/towards-research-roadmap-laboratory-robotics (accessed: 02th January 2025).</mixed-citation></ref><ref id="B16"><label>16.</label><mixed-citation>Royall P. Using Robotics in Laboratories During the COVID-19 Outbreak: A Review. IEEE Robotics &amp;amp; Automation Magazine.</mixed-citation></ref><ref id="B17"><label>17.</label><mixed-citation>12641 PDFs | Review articles in LABORATORY AUTOMATION. Available from: https://www.researchgate.net/topic/Laboratory-Automation/publications (accessed: 02th January 2025).</mixed-citation></ref><ref id="B18"><label>18.</label><mixed-citation>Li H, Li T, Quang D, Guan Y. Network Propagation Predicts Drug Synergy in Cancers. Cancer Res. 2018;78(18):5446—5457.</mixed-citation></ref><ref id="B19"><label>19.</label><mixed-citation>Bestas B, Wimberger S, Degtev D, Madsen А, Rottner ФА., Karisson F. at al. A Type II-B Cas9 nuclease with minimized off-targets and reduced chromosomal translocations in vivo. Nat Commun. 2023;14(1):5474.</mixed-citation></ref><ref id="B20"><label>20.</label><mixed-citation>Reimagining Drug Discovery Process with AI — Isomorphic Labs. Available from: https://www.isomorphiclabs.com/ (Аccessed: 02th January 2025).</mixed-citation></ref><ref id="B21"><label>21.</label><mixed-citation>Roerden M, Castro AB, Cui Y, Harake N, Kim B, Dye J, Roerden M et al. Neoantigen architectures define immunogenicity and drive immune evasion of tumors with heterogenous neoantigen expression. J Immunother Cancer. 2024;12(11):e010249.</mixed-citation></ref><ref id="B22"><label>22.</label><mixed-citation>Litchfield K, Augustine M, Nene N, Fu H, Pinder C, Ligamari L et al. Immunotherapy drug target identification using machine learning and patient-derived tumour explant validation. Biomedical Foundation Models — IBM Research [Internet]. 2024 Nov; Available from: https://research.ibm.com/projects/biomedical-foundation-models. DOI:10.21203/rs.3.rs-5499857/v1</mixed-citation></ref><ref id="B23"><label>23.</label><mixed-citation>Biomedical Foundation Models — IBM Research [Electronic resource]. URL: https://research.ibm.com/projects/biomedical-foundation-models (accessed: 02.01.2025).</mixed-citation></ref><ref id="B24"><label>24.</label><mixed-citation>United Kingdom — IBM Research. Available from: https://research.ibm.com/labs/uk (accessed: 02th January 2025).</mixed-citation></ref><ref id="B25"><label>25.</label><mixed-citation>Aliper A, Plis S, Artemov A, Ulloa A, Mamoshina P, Zhavoronkov A. Deep Learning Applications for Predicting Pharmacological Properties of Drugs and Drug Repurposing Using Transcriptomic Data. Mol Pharm. 2016;13(7):2524—2530. DOI: 10.1021/acs.molpharmaceut.6b00248</mixed-citation></ref><ref id="B26"><label>26.</label><mixed-citation>Insilico Medicine. Available from: https://insilico.com/ (Accessed: 02th January 2025).</mixed-citation></ref><ref id="B27"><label>27.</label><mixed-citation>Kamya P, Ozerov IV, Pun FW, et al. PandaOmics: An AI-Driven Platform for Therapeutic Target and Biomarker Discovery. J Chem Inf Model. 2024;64(10):3961—3969. DOI: 10.1021/acs.jcim.3c01619</mixed-citation></ref><ref id="B28"><label>28.</label><mixed-citation>Ivanenkov YA, Polykovskiy D, Bezrukov D, et al. Chemistry42: An AI-Driven Platform for Molecular Design and Optimization. J Chem Inf Model. 2023;63(3):695—701. DOI: 10.1021/acs.jcim.2c01191</mixed-citation></ref><ref id="B29"><label>29.</label><mixed-citation>Lu M, Yin J, Zhu Q, Lin G, Mou M, Liu F, et al. Artificial Intelligence in Pharmaceutical Sciences. Engineering [Internet]. 2023 Aug [cited 2024 Jul 4]; 27: 37—69. Available from: https://linkinghub.elsevier.com/retrieve/pii/S2095809923001649.</mixed-citation></ref><ref id="B30"><label>30.</label><mixed-citation>Levin JM, Oprea TI, Davidovich S, Clozel T, Overington J, Vanhaelen Q et al. Artificial intelligence, drug repurposing and peer review. Nat Biotechnol. 2020;38(10):1127—1131. DOI: 10.1038/s41587-020-0686-x</mixed-citation></ref><ref id="B31"><label>31.</label><mixed-citation>RXRX3: Phenomics Map of Biology. Available from: https://www.rxrx.ai/rxrx3 (Accessed: 02th January 2025).</mixed-citation></ref></ref-list></back></article>
