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. 2020 Mar 4;10:3986. doi: 10.1038/s41598-020-60747-3

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© The Author(s) 2020

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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.

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Hierarchical clustering of active chemicals in autofluorescence assays for (A) blue, (B) green and (C) red channel. Hierarchical clustering is realized using a Euclidean distance computed from a set of non-redundant molecular descriptors and using Ward segregation, see methods. Potency in terms of AC₅₀ for each chemical is represented using a color scale from red to green and for the four cell culture conditions, a. Hepg2 cell based, b. Hepg2 cell free, c. HEK-293 cell based and d. HEK-293 cell free. Some chemical structures in active chemical clusters specific to one cell culture/condition are represented; 48. 15721-78-5, 49. 508-85-2, 50. 144-68-3, 51. 6217-54-5, 52. 127-40-2, 53. 6983-79-5, 54. 149-91-7, 55. 118-75-2, 56. 118-75-2, 57. 77-92-9, 58. 218151-78-1, 59. 85100-78-3, 60. 111991-09-4, 61. 962-58-3, 62. 9-51-7, 63. 6258-06-6, 64. 88-63-1, 65. 2835-99-6, 66. 83-26-1, 67. 481-85-6, 68. 58-27-5, 69. 6264-66-0, 70. 212141-51-0, 71. 132-32-1, 72. 159701-44-7, 73. 17479-19-5, 74. 25447-66-9, 75. 6153-64-6, 76. 5794-24-1, 77. 106-50-30, 78. 7199-29-3, 79. 2243-61-0, 80. 2445-76-3, 81. 54646-38-7, 82. 115-39-9.