Agentic AI Workflow for Virtual Screening with Docking, ADMET Filtering, and Human Hit Triage
Abstract
Virtual screening can identify novel chemical starting points, but the workflow connecting docking, diverse filtering, and expert hit selection is largely manual. This fragmentation becomes especially limiting when screening campaigns expand from focused libraries to ultra-large chemical spaces. Current pipelines often require separate tools, manual file transfers, and subjective expert triage. These discontinuities can slow turnaround and make decision-making inconsistent from one project to an
Fields of Study & Subjects
Scientific Computing and Data Management
Machine Learning in Materials Science
Computational Drug Discovery Methods
Publication details
- Journal / source
- Pharmacophore
- Publisher
- Polaris
- Volume
- 17
- Issue
- 1
- Pages
- 81–90
- Publication date
- 1 January 2026