{
  "abstract": "De novo molecular generation is increasingly used in drug discovery, yet deciding which generated structures merit follow-up remains difficult, because established benchmarking metrics primarily characterize generative models rather than individual compounds. We present DeNoMAP, a general multi-criteria prioritization framework implemented as an interactive, open-access web application, which positions de novo-generated molecules in a normalized three-dimensional space defined by novelty, synthesizability and drug-likeness. A user-defined desirability zone enables transparent and reproducible candidate selection. Novelty is computed against ZINC20 as an external reference collection using the SmallWorld search engine, rather than against the generative model’s training set. Applied to a published library of 8,066 DNMT1 candidates, the web application identified 15 prioritized compounds among 852 successfully evaluated cluster representatives. DeNoMAP is publicly available at https://denomap.streamlit.app/ and its source code at https://github.com/flfeitosa/DeNoMAP.",
  "abstract_shown": true,
  "affiliations": [
    "Laboratory for Molecular Modeling and Drug Design (LabMol), Faculdade de Farmácia",
    "Universidade Federal de Goiás",
    "DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry",
    "Universidad Nacional Autónoma de México",
    "Center for Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto",
    "University of São Paulo"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0,
        1,
        2,
        3,
        4,
        5
      ],
      "name": "Francisco L. Feitosa",
      "orcid": "0009-0006-0619-4514"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Erik D. Díaz-Dionisio",
      "orcid": "0009-0009-7644-5069"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Juan F. Avellaneda-Tamayo",
      "orcid": "0009-0003-1819-6187"
    },
    {
      "affs": [
        0,
        1,
        4,
        5
      ],
      "name": "Carolina Horta Andrade",
      "orcid": "0000-0003-0101-1492"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "José L. Medina-Franco",
      "orcid": "0000-0003-4940-1107"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/9n402q86288q5.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010444/v1",
  "fulltext_url": null,
  "id": "9n402q86288q5",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010444/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1703|Computational Drug Discovery Methods"
    ]
  ],
  "openalex": "W7221813990",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010444/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-14",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/9n402q86288q5.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:24Z",
      "native_id": "10.26434/chemrxiv.15010444",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010444/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "DeNoMAP: An Interactive Web Application for Multi-Criteria Prioritization of De Novo Designed Compounds",
  "title_text": "DeNoMAP: An Interactive Web Application for Multi-Criteria Prioritization of De Novo Designed Compounds",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:24Z",
  "url": "https://research.draconitic.com/paper/9n402q86288q5",
  "venue": "ChemRxiv",
  "versions": []
}