{
  "id": 2205073,
  "title": "PandaDock: An Open-Source Molecular Docking Platform with Flexible-Ligand Search and Equivariant Neural Scoring",
  "url": "https://urgent.news/2026/08/20/pandadock-an-open-source-molecular-docking-platform-with-flexible",
  "topic": "ai",
  "section": "AI",
  "published": "2026-08-20T00:00:00.000Z",
  "source": {
    "name": "bioRxiv",
    "slug": "biorxiv",
    "url": "https://www.biorxiv.org/content/10.64898/2026.08.19.745667v1?rss=1"
  },
  "original_language": "en",
  "account": null,
  "summary": "We present PandaDock, an open-source molecular docking platform implementing flexible-ligand conformational search with analytic gradients, a precomputed affinity grid engine, specialized modules for induced-fit, metal-coordination and tethered docking, and an SE(3)-equivariant graph neural network scoring function trained at scale. Ligand flexibility is represented as a torsion tree and pose…",
  "key_points": [],
  "editors_take": null,
  "illustration": null,
  "coverage": {
    "outlets": 1,
    "also_reported_by": []
  },
  "ai_generated": true,
  "disclaimer": "Summaries, key points and the editor’s take are written by software from other outlets’ reporting and may contain errors — always check the linked original."
}