{
  "id": 495197,
  "title": "Does the order of the 3 small molecules matter?",
  "url": "/competitions/leash-BELKA/discussion/495197",
  "author_name": "",
  "post_date": "2024-04-20T06:09:02.837213300Z",
  "votes": 3,
  "comment_count": 2,
  "views": 0,
  "content": "<p>As I understand the experimental drug is made from 3 smaller molecules (units) joined by a triazine ring.</p>\n<p>If one row of the dataset has 3 units, and another has a permutation of them, would the output be the same?, I ask this because maybe there could be changes due to stereochemistry. Or maybe they are ordered randomly so that doesn't matter.</p>\n<p>Another question: Are there stereoisomers in the forming molecules?, meaning whether they could be represented as graphs without losing information.</p>",
  "messages": [
    {
      "id": "2762865",
      "postDate": "04/20/2024 06:09:02",
      "content": "<p>As I understand the experimental drug is made from 3 smaller molecules (units) joined by a triazine ring.</p>\n<p>If one row of the dataset has 3 units, and another has a permutation of them, would the output be the same?, I ask this because maybe there could be changes due to stereochemistry. Or maybe they are ordered randomly so that doesn't matter.</p>\n<p>Another question: Are there stereoisomers in the forming molecules?, meaning whether they could be represented as graphs without losing information.</p>",
      "rawMarkdown": "As I understand the experimental drug is made from 3 smaller molecules (units) joined by a triazine ring.\n\nIf one row of the dataset has 3 units, and another has a permutation of them, would the output be the same?, I ask this because maybe there could be changes due to stereochemistry. Or maybe they are ordered randomly so that doesn't matter.\n\nAnother question: Are there stereoisomers in the forming molecules?, meaning whether they could be represented as graphs without losing information.",
      "votes": null
    },
    {
      "id": "2781308",
      "postDate": "04/28/2024 17:48:39",
      "content": "<p>In theory, yes, the order of the 3 small molecules matter. The bb1 is attached to the DNA so it may be less \"exposed\" or hindered to interact with the protein. The impact of bb2 and bb3 positions could depend on the particular synthetic reaction employed, and stereochemistry could play a role.</p>\n<p>And yes, the formed molecules have \"@\" and \"@@\", denoting stereoisomers. </p>",
      "rawMarkdown": "In theory, yes, the order of the 3 small molecules matter. The bb1 is attached to the DNA so it may be less \"exposed\" or hindered to interact with the protein. The impact of bb2 and bb3 positions could depend on the particular synthetic reaction employed, and stereochemistry could play a role.\n\nAnd yes, the formed molecules have \"@\" and \"@@\", denoting stereoisomers.",
      "votes": null
    },
    {
      "id": "2831493",
      "postDate": "05/23/2024 17:37:37",
      "content": "<p>To add further, position 3 (the building block furthest from the DNA tag) had the greatest effect on whether the compound binds. This is noted in the following paper 'Building Block-Based Binding Predictions for DNA-Encoded Libraries'</p>",
      "rawMarkdown": "To add further, position 3 (the building block furthest from the DNA tag) had the greatest effect on whether the compound binds. This is noted in the following paper 'Building Block-Based Binding Predictions for DNA-Encoded Libraries'",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 2781308,
      "author_name": "ruelcedeno",
      "author_url": "",
      "post_date": "04/28/2024 17:48:39",
      "content": "<p>In theory, yes, the order of the 3 small molecules matter. The bb1 is attached to the DNA so it may be less \"exposed\" or hindered to interact with the protein. The impact of bb2 and bb3 positions could depend on the particular synthetic reaction employed, and stereochemistry could play a role.</p>\n<p>And yes, the formed molecules have \"@\" and \"@@\", denoting stereoisomers. </p>",
      "votes": null,
      "replies": []
    },
    {
      "id": 2831493,
      "author_name": "avirdee",
      "author_url": "",
      "post_date": "05/23/2024 17:37:37",
      "content": "<p>To add further, position 3 (the building block furthest from the DNA tag) had the greatest effect on whether the compound binds. This is noted in the following paper 'Building Block-Based Binding Predictions for DNA-Encoded Libraries'</p>",
      "votes": null,
      "replies": []
    }
  ],
  "raw_markdown_by_id": {
    "2762865": "As I understand the experimental drug is made from 3 smaller molecules (units) joined by a triazine ring.\n\nIf one row of the dataset has 3 units, and another has a permutation of them, would the output be the same?, I ask this because maybe there could be changes due to stereochemistry. Or maybe they are ordered randomly so that doesn't matter.\n\nAnother question: Are there stereoisomers in the forming molecules?, meaning whether they could be represented as graphs without losing information.",
    "2781308": "In theory, yes, the order of the 3 small molecules matter. The bb1 is attached to the DNA so it may be less \"exposed\" or hindered to interact with the protein. The impact of bb2 and bb3 positions could depend on the particular synthetic reaction employed, and stereochemistry could play a role.\n\nAnd yes, the formed molecules have \"@\" and \"@@\", denoting stereoisomers.",
    "2831493": "To add further, position 3 (the building block furthest from the DNA tag) had the greatest effect on whether the compound binds. This is noted in the following paper 'Building Block-Based Binding Predictions for DNA-Encoded Libraries'"
  },
  "source": "meta"
}