{
  "abstract": "Using a curated collection derived from 396 African natural products and 454 synthetic antimalarials, we evaluated a multi-target docking framework across 136 wild-type and mutant receptor states of PfDHFR and PfCRT.On a primary candidate cohort (n = 12), a Resistance-Resilience Score (RRS) provided a five-tier stratification decoupling predicted wild-type binding strength from mutant-state score retention.Explicit-solvent molecular dynamics (MD) simulations showed a directional divergence in 87.5 % (7/8; 95% Wilson CI 52.9-97.8%, n = 8) of matched candidate-target states, wherein dynamic pocket relaxation retained poses where static grid docking predicted score penalties.At single-replicate scope this divergence is a protocol-local calibration signal: static docking scores and short MD trajectories provide complementary, non-equivalent triage metrics for natural product lead optimization.",
  "abstract_shown": true,
  "affiliations": [
    "Physics",
    "University of Yaounde I",
    "Medical Imaging and Radiation Sciences",
    "Université de Sherbrooke",
    "Biochemistry"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "name": "Myke Vital SAO TEMGOUA",
      "orcid": "0009-0004-5170-2309"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Jean-Pierre TCHAPET NJAFA",
      "orcid": "0000-0002-1936-8353"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Penabei SAMAFOU",
      "orcid": "0000-0002-9683-7678"
    },
    {
      "affs": [
        4,
        1
      ],
      "name": "Fon Wilfred MBACHAM",
      "orcid": "0000-0002-3934-3233"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Serge Guy NANA ENGO",
      "orcid": "0000-0002-7484-3508"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2fy0nzjpe8kwz.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009345/v1",
  "fulltext_url": null,
  "id": "2fy0nzjpe8kwz",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009345/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": "W7214114401",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009345/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-23",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/2fy0nzjpe8kwz.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009345",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009345/v2"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Estimand Divergence Between Static Docking and Molecular Dynamics as a Triage Filter for Antimalarial Leads",
  "title_text": "Estimand Divergence Between Static Docking and Molecular Dynamics as a Triage Filter for Antimalarial Leads",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/2fy0nzjpe8kwz",
  "venue": "ChemRxiv",
  "versions": []
}