Introduction To TandemFEP

Getting Started With TandemFEP

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TandemFEP

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TandemFEP - Demo v2.1

TandemFEP - TYK2 Lead Optimization

A Brief Introduction To TandemFEP Modules

Receptor | Chain A | ARG 138
Hydrophobic Interaction
Hydrogen Bond
Water Bridge
π-Stacking
π-Cation Interaction
Halogen Bond
Salt Bridge
Metal Complexation

TandemFEP - Demo v2.1 - TandemPose

TandemFEP - Demo v2.1 - TandemForce

TandemPose
TandemForce
TandemNetMap
TandemEnergy
TandemAnalytics
Edit Parameters
Browse Runs
Demo v2.1
AUTORUN
COMPLETED
Logs

TandemFEP - Demo v2.1 - TandemNetMap

ejm_49
~
jmc_30
 
Ctrl+Drag: Rectangular selection, Click/Ctrl+Click: Select/Deselect atom

MapEditor
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TandemFEP - Demo v2.1 - TandemEnergy

TandemFEP - Demo v2.1 - TandemAnalytics

Launching Each Module In TandemFEP

TandemFEP - TYK2 Lead Optimization - TandemPose

Hydrophobic Interaction
Hydrogen Bond
Water Bridge
π-Stacking
π-Cation Interaction
Halogen Bond
Salt Bridge
Metal Complexation

TandemFEP - TYK2 Lead Optimization - TandemForce

Click to display fragments for this ligand.

−180
−150
−120
−90
−60
−30
0
30
60
90
120
150
180
0
2
4
6
8
10
12
QM
TFF
GAFF2
Dihedral [º]
Energy [kcal/mol]

TandemFEP - TYK2 Lead Optimization - TandemNetMap

MapEditor
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TandemFEP - TYK2 Lead Optimization - TandemEnergy

−100%
0%
100%
Asp:154 H-Bond
Asp:154 Hydrophobic
Leu:143 Hydrophobic
Asn:141 Halogen
Arg:140 Hydrophobic
Val:94 H-Bond
Val:94 Hydrophobic
Tyr:93 Hydrophobic
Ile:73 Hydrophobic
Lys:43 π-Cation
Ala:41 Hydrophobic
Val:24 Hydrophobic
Gly:17 Halogen
Leu:16 Hydrophobic
Leu:16 Halogen
ejm_31
ejm_46

−12
−10
−8
−6
−12
−11
−10
−9
−8
−7
−6
−5
ΔG(Exp.) (kcal/mol)
ΔG(Predict) (kcal/mol)
y = 1.02276x + 0.77891R²: 0.72287

−12
−10
−8
−6
−12
−11
−10
−9
−8
−7
−6
−5
ΔG(Exp.) (kcal/mol)
ΔG(Predict) (kcal/mol)

Metric	Value
MUE (kcal/mol)	0.73±0.32
RMSE (kcal/mol)	0.97±0.33
Pearson R²	0.72±0.21
Spearman ρ	0.84±0.18
Kendall τ	0.67±0.17