LAB JOBS · CACHED INSIGHT

Portal analytics

How the lab is using its computational workflows. This dashboard reads Kyle’s saved analytics snapshot—no page view contacts a cluster.

Campaigns6258 MD · 4 docking

Total simulated8800 nsActual trajectory time observed from MD logs

Docking attempts1,266,471Ligand PDBQT/pose attempts recorded on the live board

Completed MD results88with a published final log and performance record

LIGHTWEIGHT OPERATIONS METRICS

What the saved portal record already tells us

These numbers use saved submissions and published MD logs only—no browser visit asks a machine for new data.

Completed MD coverage88 / 18800.0% of submitted MD systems have a published final result

Completed MD rate206.7 ns/dayMedian · fastest 395.4 · slowest 37.8

System-size distribution36,433 atomsMedian · 14,334 to 141,738 completed-system atoms

Docking-library density0.0PDBQT files per docking campaign · 0 saved files overall

USAGE OVER TIME

Who is using what—and when

Every chart below is drawn from Kyle’s saved analytics snapshot. The five-minute refresh writes the data once; opening this page only reads it.

8 recorded dates

Campaign activity by date

2026-10-012026-10-27

Simulation share by member

Member workload

Joey6837 ns

Mainak1963 ns

Maddison0 ns

MD vs. docking campaign mix

MDDocking

Submitted MD workload by date

2026-10-012026-10-27

SIMULATION OUTCOMES

RMSD stability bulletin board

Finished ligand and PROTAC traces are counted once by their peak RMSD, so the lab can see both quality and contribution at a glance.

87 finished traces

87published RMSD outcomes

Choose a tile to filter

🌟🌟🌟🌟 4 gold starsRank2_2Z0P_ligand_151Mainak · peak RMSD 1.90 Å 🌟🌟🌟 3 gold starsRank2_2Z0P_ligand_619Mainak · peak RMSD 2.65 Å 🌟🌟🌟🌟 4 gold starsRank3_2Z0P_ligand_152Maddison · peak RMSD 1.80 Å 🌟🌟🌟🌟 4 gold starsRank2_2Z0P_ligand_491Mainak · peak RMSD 1.16 Å 🌟🌟🌟 3 gold starsRank3_2Z0P_ligand_108Maddison · peak RMSD 2.78 Å 🌟🌟🌟🌟 4 gold starsRank3_2Z0P_ligand_151Maddison · peak RMSD 1.97 Å 🌟🌟🌟🌟 4 gold starsRank3_2Z0P_ligand_491Maddison · peak RMSD 1.18 Å 🌟🌟🌟🌟 4 gold starsRank3_2Z0P_ligand_322Maddison · peak RMSD 1.50 Å 🌟🌟🌟 3 gold starsRank3_2Z0P_ligand_468Maddison · peak RMSD 2.41 Å 🌟🌟🌟 3 gold starsRank3_2Z0P_ligand_222Maddison · peak RMSD 2.10 Å 🌟🌟🌟 3 gold starsRank2_2Z0P_ligand_222Mainak · peak RMSD 2.03 Å 🌟🌟🌟 3 gold starsRank2_2Z0P_ligand_468Mainak · peak RMSD 2.52 Å 🌟🌟🌟 3 gold starsRank3_2Z0P_ligand_186Maddison · peak RMSD 2.25 Å 🌟🌟🌟🌟 4 gold starsRank2_2Z0P_ligand_324Mainak · peak RMSD 1.65 Å 🌟🌟🌟🌟 4 gold starsRank3_2Z0P_ligand_324Maddison · peak RMSD 1.77 Å 🌟🌟🌟🌟 4 gold starsRank2_2Z0P_ligand_322Mainak · peak RMSD 1.58 Å 🌟🌟🌟 3 gold starsRank2_2Z0P_ligand_186Mainak · peak RMSD 2.30 Å 🌟🌟🌟 3 gold starsRank3_2Z0P_ligand_619Maddison · peak RMSD 2.81 Å 🌟🌟🌟🌟 4 gold starsRank2_2Z0P_ligand_152Mainak · peak RMSD 1.84 Å 🌟🌟🌟 3 gold starsRank2_2Z0P_ligand_108Mainak · peak RMSD 2.68 Å 🌟🌟🌟🌟 4 gold stars38_rank1_confidence0.20Joey · peak RMSD 1.46 Å 🌟🌟🌟 3 gold stars507_rank1_confidence0.26Joey · peak RMSD 2.17 Å 🌟🌟🌟🌟 4 gold stars43_rank1_confidence0.29Joey · peak RMSD 1.14 Å 🌟🌟🌟 3 gold stars514_rank1_confidence0.58Joey · peak RMSD 2.03 Å 🌟🌟🌟 3 gold stars72_rank1_confidence0.19Joey · peak RMSD 2.24 Å 🌟🌟🌟🌟🌟 5 gold stars18_rank1_confidence0.23Joey · peak RMSD 0.80 Å 🌟🌟🌟 3 gold stars632_rank1_confidence0.24Joey · peak RMSD 2.05 Å 🌟🌟🌟 3 gold stars628_rank1_confidence0.24Joey · peak RMSD 2.18 Å 🌟🌟🌟🌟 4 gold stars505_rank1_confidence0.31Joey · peak RMSD 1.94 Å 🌟🌟🌟 3 gold stars155_rank1_confidence0.24Joey · peak RMSD 2.45 Å 🌟🌟🌟 3 gold stars77_rank1_confidence0.38Joey · peak RMSD 2.00 Å 🌟🌟🌟 3 gold stars162_rank1_confidence0.27Joey · peak RMSD 2.77 Å 🌟🌟🌟 3 gold stars133_rank1_confidence0.40Joey · peak RMSD 2.77 Å 🌟🌟🌟 3 gold stars236_rank1_confidence0.28Joey · peak RMSD 2.05 Å 🌟🌟🌟🌟 4 gold stars630_rank1_confidence0.59Joey · peak RMSD 1.43 Å 🌟🌟🌟🌟 4 gold stars132_rank1_confidence0.23Joey · peak RMSD 1.19 Å 🌟🌟🌟🌟🌟 5 gold stars131_rank1_confidence0.23Joey · peak RMSD 0.90 Å 🌟🌟🌟 3 gold stars130_rank1_confidence0.30Joey · peak RMSD 2.78 Å 🌟🌟🌟 3 gold starsMOUSE_UMFJoey · peak RMSD 2.44 Å 🌟🌟🌟 3 gold starsRAT_UMFJoey · peak RMSD 2.89 Å 🌟🌟🌟 3 gold starsHUMAN_BALOJoey · peak RMSD 2.19 Å 🌟🌟🌟 3 gold starsRAT_BALOJoey · peak RMSD 2.23 Å 🥉 bronze medalAcidicPatchH2BH2A_IE1_Model2Joey · peak RMSD 10.90 Å 🌟 gold starAcidicPatchH2BH2A_IE1_Model1Joey · peak RMSD 4.40 Å 🌟🌟🌟 3 gold stars2Z0P_ligand_468Joey · peak RMSD 2.41 Å 🌟🌟🌟 3 gold stars2Z0P_ligand_619Joey · peak RMSD 2.81 Å 🌟🌟🌟🌟 4 gold stars2Z0P_ligand_491Joey · peak RMSD 1.18 Å 🌟🌟🌟 3 gold stars2Z0P_ligand_222Joey · peak RMSD 2.10 Å 🌟🌟🌟🌟 4 gold stars2Z0P_ligand_324Joey · peak RMSD 1.77 Å 🌟🌟🌟 3 gold stars2Z0P_ligand_186Joey · peak RMSD 2.25 Å 🌟🌟🌟🌟 4 gold stars2Z0P_ligand_151Joey · peak RMSD 1.97 Å 🌟🌟🌟 3 gold stars2Z0P_ligand_108Joey · peak RMSD 2.78 Å 🌟🌟🌟🌟 4 gold stars2Z0P_ligand_324Joey · peak RMSD 1.65 Å 🌟🌟🌟 3 gold stars2Z0P_ligand_619Joey · peak RMSD 2.65 Å 🌟🌟🌟🌟 4 gold stars2Z0P_ligand_491Joey · peak RMSD 1.16 Å 🌟🌟🌟 3 gold stars2Z0P_ligand_468Joey · peak RMSD 2.52 Å 🌟🌟🌟 3 gold stars2Z0P_ligand_186Joey · peak RMSD 2.30 Å 🌟🌟🌟 3 gold stars2Z0P_ligand_222Joey · peak RMSD 2.03 Å 🌟🌟🌟 3 gold stars2Z0P_ligand_108Joey · peak RMSD 2.68 Å 🌟🌟🌟 3 gold starsm_271302bbg____25403454____25563282Joey · peak RMSD 2.93 Å 🌟🌟🌟 3 gold starsm_270084cce____23751918____23466102Joey · peak RMSD 2.99 Å 🌟🌟🌟 3 gold starsWXVL022____HU0022____AG0572Joey · peak RMSD 2.35 Å 🌟 gold starrxn512b____EMOL56771003____EMOL828220____EMOL888772Joey · peak RMSD 4.15 Å 🌟 gold starrxn512a____EMOL56771003____EMOL37531308____EMOL888772Joey · peak RMSD 4.53 Å 🌟🌟🌟 3 gold starsrxn110b____EMOL45477804____EMOL24630141Joey · peak RMSD 2.29 Å 🌟 gold starReamb_c009be____Amb16233958____Amb35863514____Amb33542963Joey · peak RMSD 4.48 Å 🌟 gold starrxn512a____EMOL56771003____EMOL37531308____EMOL48572214Joey · peak RMSD 4.92 Å 🌟 gold starrxn513b____EMOL299971444____EMOL719228____EMOL978659Joey · peak RMSD 4.57 Å 🌟 gold starrxn512a____EMOL56771003____EMOL37531308____EMOL2874389Joey · peak RMSD 4.92 Å 🌟 gold starrxn512a____EMOL56771003____EMOL37531308____EMOL888772_2Joey · peak RMSD 4.27 Å 🌟 gold starrxn512a____EMOL56771003____EMOL37531308____EMOL2874389Joey · peak RMSD 4.09 Å 🌟🌟 2 gold starsm_207bcb____26285856____10860938Joey · peak RMSD 3.32 Å 🌟🌟🌟 3 gold starsGrubbs____45907639____96488367Joey · peak RMSD 2.93 Å 🌟🌟 2 gold starsrxn512b____EMOL56771003____EMOL828220____EMOL888772Joey · peak RMSD 3.78 Å 🌟 gold starReamb_c009be____Amb16233958____Amb35863514____Amb33542963Joey · peak RMSD 4.42 Å 🌟 gold starrxn512b____EMOL498026____EMOL93404083____EMOL888772Joey · peak RMSD 4.39 Å 🌟 gold starrxn513b____EMOL299971444____EMOL719228____EMOL978659Joey · peak RMSD 4.46 Å 🌟🌟🌟 3 gold starsWXVL022____HU0022____AG0572Joey · peak RMSD 2.45 Å 🌟🌟🌟 3 gold starsrxn110b____EMOL45477804____EMOL24630141Joey · peak RMSD 2.60 Å 🌟 gold starrxn512a____EMOL56771003____EMOL37531308____EMOL48572214Joey · peak RMSD 4.85 Å 🌟 gold starrxn512a____EMOL56771003____EMOL37531308____EMOL888772Joey · peak RMSD 4.27 Å 🌟 gold starrxn512a____EMOL56771003____EMOL37531308____EMOL2874389Joey · peak RMSD 4.09 Å 🌟🌟 2 gold starsm_271302bbg____25403454____25563282Joey · peak RMSD 3.31 Å 🌟🌟 2 gold starsm_270084cce____23751918____23466102Joey · peak RMSD 3.02 Å 🌟🌟 2 gold starsm_207bcb____26285856____10860938Joey · peak RMSD 3.07 Å 🌟🌟🌟 3 gold starsGrubbs____45907639____96488367Joey · peak RMSD 2.98 Å 🌟🌟🌟 3 gold starsCPD_32Joey · peak RMSD 2.26 Å

MD PERFORMANCE CORRELATION

Production rate vs. system size

Final GROMACS performance (ns/day) compared with gromacs system atom count. Completed jobs add a point automatically when their final log is published.

88 completed samples

Final rate (ns/day)

System atoms