Descriptor-based prioritization for droplet microfluidics

DROPLET-RISK Atlas

Search the lightweight curated atlas instantly. When a molecule is absent, search the live ChEMBL service and calculate the same descriptor proxy directly in your browser.

Open lookup Scoring method Repository
Instant local records—Downloaded once and cached
Full ChEMBL36 rows processed—Archived analysis scope
Full ChEMBL36 rows scored—Complete descriptor set
Model—Same coefficients in local and live modes

Lookup

Search the atlas

The site does not download the 2.8-million-row table. The compact curated index loads locally; ChEMBL is contacted only when you choose the fallback search.

Loading the compact local atlas…
Examples:

Local atlas matches

—
NameRiskScoreIndexALogPPSAMWID

— records match the active local search and filters. Rendering is capped for browser responsiveness; CSV export includes every local match.

Live ChEMBL candidates

ChEMBL is queried only after you request an external search.

Method

Unified descriptor score

score = 0.70·ALogP − 0.012·PSA − 0.18·HBD − 0.06·HBA − 0.001·MW + 0.035·RTB + 0.10·aromatic rings

The bounded index is sigmoid(−2.1 + score). The interface applies the same coefficients and cutoffs to archived local records and to live ChEMBL records with all seven required descriptors.

Lower

Score below −0.2563230877.

Leaky

Score from −0.2563230877 to below 0.1453605434.

High

Score from 0.1453605434 to below 2.1.

Very high

Score at or above 2.1, corresponding to an index at or above 0.50.

This score is a descriptor-only prioritization proxy. It is not an absolute permeability, leakage constant, or substitute for measurements in the exact oil, surfactant, droplet, temperature, pH, and device-material system.

Architecture

What loads and when

  1. Initial visit: the browser downloads the application and compact 16k atlas.
  2. Local search: names and identifiers are searched entirely in-browser with no external request.
  3. Fallback: if no local record is found, the user can explicitly search ChEMBL.
  4. Live calculation: the browser calculates the proxy when ChEMBL supplies all required descriptors.
  5. Missing properties: the record remains unscored; when a different ChEMBL parent exists, the interface offers a separately labeled parent calculation.

Data and reproducibility

Downloads

Local atlas sourceRepository data used to build the compact browser asset. Full dataset release assetsPublish compact JSONL.gz or Parquet files here rather than loading them into Pages. Original pipelineScoring, figures, and archived publication build. Archived full publication artifactThe previous self-contained HTML, loaded only when opened directly.