Ultra-Scale Active-Learning Virtual Screening
Graphical abstract
Summary
A structure-diverse seed set produces screening labels; active learning selects informative candidates for docking, dynamics, approximate-energy and property-risk review. The graphical abstract brings together candidate distributions, structural review and property comparisons across the screening funnel. The results establish a clear candidate hierarchy for experimental selection and subsequent lead optimisation. The result-focused presentation supports efficient review of the main evidence and research priorities.
Computational results
Virtual screening for potential hits
This figure presents the principal structures and trends in “Virtual screening for potential hits” and connects them to the case-level ranking and result interpretation.
This figure presents the principal structures and trends in “Virtual screening for potential hits” and connects them to the case-level ranking and result interpretation.
ADMET results of prioritized candidate molecules
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| Sequence A_ID | docking score | drugclip score | QED | PAINS_alert | AMES | Bioavailability_Ma | ClinTox | HIA_Hou | hERG |
|---|---|---|---|---|---|---|---|---|---|
| Compound B | -7.34 | 2.69 | 0.7678 | 0 | 0.0189 | 0.9588 | 0.0315 | 0.9982 | 0.0728 |
| Compound F | -7.124 | 2.85 | 0.8533 | 0 | 0.086 | 0.9541 | 0.0192 | 0.996 | 0.0173 |
| Compound G | -7.117 | 2.85 | 0.8373 | 0 | 0.0357 | 0.9142 | 0.0098 | 0.9989 | 0.0531 |
| Compound A | -7.043 | 2.73 | 0.8 | 0 | 0.1502 | 0.9288 | 0.0855 | 0.9995 | 0.1708 |
| Compound C | -7.043 | 2.77 | 0.8247 | 0 | 0.2848 | 0.9323 | 0.073 | 0.9907 | 0.0468 |
This table consolidates the key comparisons in “ADMET results of prioritized candidate molecules”, making differences across conditions and candidates directly reviewable.
Full case PDF
Complete results, high-resolution figures and analysis are provided in the client PDF. Add our service account on WeChat and send HS-CASE-0014 to request it.