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ML Dashboard
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Monomer Library
Free Energy Surface (Metadynamics)
SELECT MONOMER
← Select a monomer to view its FES plot

Monomer Occurrence in Oligomer Library

Oligomer Composition Library
DATA FILE:
MAX MONOMERS: 28
MONOMER BLOCKS:
M1
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M2
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M3
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M4
Analytics & Distributions
DATA FILE:
FILTERS:
MAX MONOMERS: 28
logP RANGE: −∞ to +∞
Positive Negative Hydrophobic Neutral

Fluorescence Score Distribution

Docking Score Distribution

Property by Class

Top Monomers by Count

Average count per composition where the monomer appears

Top Monomers by Frequency

K-Means Clustering Axes: vs   K=   Color by:

Pair Plot Score · Docking · DP (color = Consensus Class)

Synthesis Candidates
DATA FILE: PCA FEATURES: Docking · logP · TPSA · MW · DP CLUSTERS (K):
Selection Method: PCA on 5 molecular features (docking score, avg logP, mean TPSA, total MW, degree of polymerization) → K-Means clustering → one best candidate per cluster for High list (most negative docking score) and one worst candidate per cluster for Low list (least negative score). Ensures chemical diversity across clusters.

PCA Chemical Space · Clusters & Selected Candidates

▲ HIGH CANDIDATES Best docking score (most negative) — one from each diverse cluster
#Composition DP Docking Score Fluorescence Avg logP Mean TPSA Total MW Cluster
▼ LOW CANDIDATES Weakest docking score (least negative) — one from each diverse cluster
#Composition DP Docking Score Fluorescence Avg logP Mean TPSA Total MW Cluster