Difference between revisions of "Talk:20.109(S17):Module 1"

GAL and TIF files for SMM screen data analysis

Here are the class's .gal files.

You can find your scan images and set number(s) in this table:

CSV and pivot tables for Rob

T/R

Red
Media:14400077-4.csv Media:14399983-1.csv

Yellow
14400113 spot intensities.csv 14400139 spot intensities.csv

Green
14400114 A1-2.csv 14400140-A1-3.csv

Blue
14399984 5SpotIntensity workbook.xlsx 14399988-6 workbook.xlsx

Pink
Media:14400072_new.xlsx Media:14399987_new.xlsx

White
Media:14400077 spot intensities.csv Media:14399959 spot intensities.csv

SMILES of hits

Copy/paste below the SMILES describing your hits, from the A column of your Excel pilot table.
They look like CNCCN1[C@@H]2CCN(C[C@@H]2CCC1=O)CC3=CC=CS3, for instance.

T/R

Red

14399988:

O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4

C1CN(CCC12[C@@H](C[C@@H]2OCCO)O)CC3=C(C=C(C=C3)C(F)(F)F)F

CN(C)C1=NC(=NC2=C1CCN(C2)C(=O)[C@H]3CCCN3)C4=CC=CC=C4

C1COC2=C(CN1CC3=CC=C(C=C3)O)C=C(C=C2O)C4=CC(=CC=C4)Cl

CC(=O)N[C@@H]1CN(C[C@H]1C2=CC=C(C=C2)OC)C(=O)CCC3=CN=CC=C3

1400077:

O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4

CC1=NC2=CC=CC=C2N(C1=O)CC(=O)N3CC[C@@H]4[C@H]3CNC4

CNC1=NC2=C(C=CN2)C(=C1)C3=NC=C(C=C3)CN

CN(C)CC1(CCN(C1)CC2=CC(=C(C=C2)O)C(=O)O)O

CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC2=NC=NC3=C2C=C(S3)C)N

Yellow

14400139:

CCN(CCO)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N)C

CCC1=C(C2=CC(=CC(=C2N1)CNC(=O)C3=CC(=NC=C3)N)F)C

COC\1=CC(=O)C=C/C1=C/2\C3=C(C4=C(C3)C(=CC=C4)O)NC(=C2C#N)N

CCCOC1=C(C=C(C=C1)C(=O)N[C@H]2COC[C@H]2CC3=CC(=NO3)C)Cl

CC1=NN(C(=N1)[C@H](CC2=CC=C(C=C2)O)N)C3=CC=CC4=C3N=CC=C4

14400113:

C1CN(CCC12CC(=O)N(C2)CC3=CC=C(C=C3)Cl)C(=O)[C@@H]4C[C@H](CN4)O

CCOC(=O)C1=COC(=N1)N2CC[C@H]([C@@H](C2)O)N(C)CCC3=CC=CC=N3

CN(C)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=CC(=CC(=C2)OC)OC

CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C2=NN=NN2C3=CC=CC=C3

COC1=C(C=CC(=C1)CNCCN2CCNC2=O)OCC(CN3CCCCCCC3)O

Green Top 10 hits across slides 14400114 and 14400140

CCN1C(=CC=N1)S(=O)(=O)N2C[C@@H]3C4=CC=CC=C4OC[C@@]3(C2)C(=O)O

O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4

CCN(CC1=CC=C(C=C1)C(=O)NC2=C(C=CS2)C#N)[C@H]3COC[C@@H]3O

CC1=C(C(=CC=C1)Cl)S(=O)(=O)NC2=C(N(N=C2C)CC(=O)O)C

CC(=O)NCCNCC1=C(C=C(C=C1)OC)OCC(CN2CCCC2)O

CN1C2=C(C=C(C=C2)C(=O)NCC(F)(F)F)N=C1N3CC[C@@H](C3)O

COC1=C(C=CC(=C1)CNCCN2CCNC2=O)OCC(CN3CCCCCCC3)O

O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4

CCCC1=NC(=CC(=N1)N2C[C@H]([C@H](C2)CO)CN3CCCCCC3)C

CN1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC(=CS3)CN(C)C

Visualization of top 5: Green Team Top 5 Smiles .cds

Blue

14399984:

O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4

C1C[C@@H]([C@@H]1N)NC(=O)C2=CC3=CC=CC=C3OC=C2

CC1=C(C=CC(=C1)Cl)NC(=O)N2C[C@@H]3CC[C@H](C2)N(C3)C

C1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)C(=O)C3=CC(=O)NC(=O)N3

C1=CC(=CN=C1)CNC2=NC3=C(C=CN3)C(=C2)C4=NC=C(C=C4)N

14399988:

C1C(C2=C(NC1=O)N=C(C=C2)N)C3=CN(N=C3)C4=CC=C(C=C4)Cl

CNCCN1[C@@H]2CCN(C[C@@H]2CCC1=O)C(=O)/C=C/C3=CC=CC=C3

O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4

C[C@H]([C@@H](C(=O)N1CCC2=C(C1)C=C(C=C2)S(=O)(=O)NC3CCC3)N)O

CCN1C=CN=C1C2CCN(CC2)C(=O)CNC(=O)N

Pink

14400072:

C1C(CC2=CC=CC=C21)N3C(=NC(=N3)C4=CC=C(C=C4)C(=O)N)CNC(=O)N

CC1=C(C=C(C=C1)C(=O)NC2CCC(CC2)N3C=NN=C3)N4CCNC4=O

C1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CN=CC=C3

C1=CC(=CN=C1)CNC2=NC3=C(C=CN3)C(=C2)C4=NC=C(C=C4)N

C1=C/C(=C\2/C=C(NC3=C2C=CN3)NCCO)/C=C4C1=CC(=O)C=C4

C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CN=CC=C3

CC1=NC(=O)C=C(N1)C2CCN(CC2)C(=O)[C@@H]3C[C@H]4C[C@@H]3C=C4

C1CN(CC2=C1C(=O)N=C(N2)C3=CC=CC=N3)C(=O)[C@@H]4CC(CN4)(F)F

CN(C)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=CC(=C(C=C2)N3CCCC3)Cl

C1CCN(CC1)[C@H]2COC[C@@H]2NC3=NC4=C(C=C3)C=CN4

CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC3=CC=CC=C3O

CC1=CN=C(N=C1NC[C@@H]2CCCN3[C@@H]2CCCC3)N

CC(C(=O)O)OC1=C(C=C(C=C1)C2=CC(=NC3=C2C=CN3)N)Cl

CC1=CN=C(N=C1NCC[C@@H]2C[C@H]3C[C@@H]2C=C3)N

C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)C(=O)CCCN3C=CN=C3

C1CN(C[C@H]1O)C2=NC3=C(C=CN3)C(=C2)Cl

C1=CC(=CC=C1C2=CC(=NC3=C2C=CN3)N)C4=CSC(=N4)N

C1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)C(=O)C3=CC=C(O3)CN4C=CN=C4

14399987:

C1C(C2=C(NC1=O)N=C(C=C2)N)C3=CN(N=C3)C4=CC=C(C=C4)Cl

CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)C2=CNC(=O)C=N2

CC1=CC2=CC=CC=C2N1CCC(=O)N3CCC4(CC3)[C@@H](C[C@@H]4OCCO)O

C1CN(C2=CC=CC=C21)CCCNCC3(CCNC3)O

C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2CN(C3)C(=O)NC4=CC(=CC(=C4F)F)F

CCCC1=CC(=NC(=N1)C)N2CCC(CC2)N[C@H]3CC4=CC=CC=C4[C@@H]3N

COC1=CC(=CC=C1)OCC2=CC(=NN2)C(=O)N3[C@@H]4CC[C@H]3CC(C4)O

CCC1=NC(=C(N1)C)[C@H]2CN(C[C@@H]2C(=O)NCC34CCCN3CCC4)C

COCCNC1=NC2=C(C=CN2)C(=C1)C3=CC=C(C=C3)C4(CCNCC4)O

COC1=NC(=NC(=C1)C2=CC(=NC3=C2C=CN3)NC4CCCC4)N

C1CNCCC1NC2=NC3=C(C=CN3)C(=C2)C4=CC(=CN=C4)C(=O)N

C1CCC(C1)NC2=NC3=C(C=CN3)C(=C2)C4=CC(=CC=C4)CCN

COCCNC1=NC2=C(C=CN2)C(=C1)C3=CC=C(C=C3)C4=CN=C(N4)N

C1[C@H]([C@@H](CN1C(=O)C2=CN=C3N(C2=O)C=CS3)C(=O)O)C4=CC=CC=C4

CC1=C(C=C(C=C1)C(=O)N2CC[C@@H]([C@@H](C2)CCC(=O)O)N3CCN(CC3)C)O

CN1CCN2C[C@H](C[C@H]2C1)NC(=O)C3=CC=CC(=C3)C4=CNN=C4

Purple 14400128-7

C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=C(N=CC=C3)N

C1CCN(C1)C2=CC=CC(=C2)CNC(=O)C3=CN(N=N3)C4CCC(CC4)N

C1CNCCC1(C2=CC=C(C=C2)C3=CC(=NC4=C3C=CN4)N)O

CC1=C[C@@H](N([C@H](C1)CC=C)C(=O)C(=O)NC2=NOC(=C2)C)CC=C

C[C@@H]1C=CC[C@H](N1C(=O)C2=CC3=C(CCCC3)NC2=O)CC=C

C[C@@H](CO)NC(=O)C1=C(C=CC(=C1)OC)OC2CCN(CC2)C3CCCC3

C1CC(CNC1)CN2C=C(N=N2)C(=O)N3CCN(CC3)S(=O)(=O)N

C1CCC2=NN=C(N2CC1)CNC(=O)[C@@]34CNC[C@@H]3CN(C4)C5CCCC5

CC(=CCC/C(=C/CN1CC[C@H]([C@@H](C1)O)NC(=O)C2=CC=NC=C2)/C)C

CN1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=C(C=C3)SC

14399983-1

COCCNC1=NC2=C(C=CN2)C(=C1)C3=NC=CC(=N3)N

C1CC2=CC=CC=C2C(C3=CC=CC=C31)CC(=O)NCC4=NN=C(S4)N

CC(C)[C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)C2=C(C=CS2)N

CC(C1CCN(CC1)C(=O)C2=C(C(=CC=C2)O)O)N3CCOCC3

CC1=C(C(=NN1CCO)C)NC(=O)CCC2=NN3CCNCC3=C2

C1CC(CCC1C2CC(=O)N=C3C2=CC4=CNNC4=C3)N

CC1=CC(=C(C=C1)NC(=O)CC(=O)N[C@@H](CC2=CC=CC=C2)CO)C

COC1=CC=CC(=C1)C2=C(C=NN2)C(=O)NCCNS(=O)(=O)C

C1=CNC2=C1C(=CC(=N2)N)C3=CSC(=C3)C(=O)O

CC1=C(C=CC=C1O)C(=O)N2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)CC(C)C

C/C(=C\C1=C(C=CC(=C1)Cl)O)/CN2C[C@@H](C[C@H]2C(=O)OC)N(C)C

CCN(CC)C(=O)[C@@H]1C[C@H](CN1CC2=CN=CN2)NC(=O)C3=C(NC=C3)C

CN(C)CC1=C/C(=C\2/C3=C(C4=C(CC3)NC=C4)NC(=C2C#N)N)/C=CC1=O

COC[C@@H]1CCCN1C(=O)NC2=C(C=C(C=C2)Cl)C(F)(F)F

White

14400077:

CNC1=NC2=C(C=CN2)C(=C1)C3=NC=C(C=C3)CN

CC1=NC2=CC=CC=C2N(C1=O)CC(=O)N3CC[C@@H]4[C@H]3CNC4

CN(C)CC1(CCN(C1)CC2=CC(=C(C=C2)O)C(=O)O)O

CC(C)CC1=NN(C(=C1)C(=O)N[C@@H](CC(C)C)CO)C

C1=CC=C2C(=C1)C(=CC(=N2)C3=CC(=NC4=C3C=CN4)NCCO)C(=O)O

C1CCC(C1)NC2=NC3=C(C=CN3)C(=C2)C4=CC=C(C=C4)C5=CN=C(N5)N

COC1=C(C=C(C=C1)C2=CC(=NC3=C2C=CN3)NCCO)C(F)(F)F

CC1=CC=C(C=C1)NC(C)(C2=CC=CC=C2)C(=O)NCCC3=NN=C(S3)N

C1CN(CCC1OC2=CC=CC(=C2)C(F)(F)F)C(=O)C3[C@H]4[C@@H]3CNC4

CN1C[C@@H]2CC[C@@H](N2C(=O)NC3=CC=CC=C3C4=CC(=CC=C4)OC)CC1=O

C1CCN2C(=NN=C2CNC(=O)C3=CN(N=N3)C4CCC(CC4)N)C1

CN(C)CC1=CSC(=C1)CN2C[C@H]([C@H](C2)CO)CN3CCCCCC3

C1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC4=C(C=C3)NC=C4

CCNC(=O)C1=CC=CC(=C1)C2=CC(=NC3=C2C=CN3)NCCO

CCN1C=CC2=C(C=CC=C21)CN3[C@@H]4CC[C@H]3CNC(=O)C4

14399959:

CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCC3)N4CCCC4)C

CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCCC3)N(C)C)C

CCN(CC)C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C2=CC3=C(C=C2)OC(=C3)C

C1CC2=CC=CC=C2N(C1)CCNCC3(CCNC3)O

C1CCN(C1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC=N3

CC1=NN(C=C1[C@@H]2C[C@@H](C[C@@H](O2)CCC3=CC=CC=C3)NC(=O)C)CC=C

C1C=CC[C@@H]2[C@H]1CN(C2)C(=O)C3=CC=C(O3)CO

CC1=C(N=CN=C1N2C[C@H]([C@H](C2)CO)CN3CCCC3)C

CCCC1=CN=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCC(CC3)O)C

CCC1=NN=C(S1)NC(=O)C(=O)N2[C@@H](C=CC[C@H]2CC=C)C

CCC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN(C)C)C)C

C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC(=C3)C#N

C[C@@H]1CN(C[C@@H](O1)C)CCC(=O)NCCC2CN(CCO2)C

CC(C)OC1=NC(=NC(=C1)C2=CC(=NC3=C2C=CN3)NCCO)N

CC1=CC=C(O1)CN2C[C@H]([C@H](C2)CO)CN3CCOCC3

CN(C)C[C@@H]1CN(C[C@@H]1CO)CC2=C(N=CC=C2)N

CN(C)[C@@H]1C[C@H](N(C1)C(=O)CSCCN2CCCC2)CO

CN1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC(=C3)C4=CC=CO4

W/F

Red

Yellow

Green

Blue

Pink