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. 2023 Nov 24;14:7692. doi: 10.1038/s41467-023-43538-y

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© The Author(s) 2023

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 1 — a Cardiac myosin heads can either undergo their mechano-chemical cycle that produces force or muscle shortening (top), or can be sequestered into the functional OFF state (interacting heads motif, bottom). b Surface structure of human cardiac myosin S1 bound to Omecamtiv Mecarbil (OM, purple). Individual sub-domains of the myosin catalytic domain are labeled accordingly. c Artificial intelligence-based virtual screen for novel cardiac myosin modulators targeting the Omecamtiv Mecarbil-binding site. Several million compounds were virtually screened against the OM-binding site using AtomNet® technology. Top ranking 84 compounds were chosen for further investigation.