Puzzle 2278

Started by Sandrix72

Sandrix72 Lv 1

The small molecule properties do not show the proper results. All the time i see MCL 107, HA 7, PSA 43.

jeff101 Lv 1 

I have 3 clients doing puzzle 2278 right now. It looks like 
all 3 use main for the update_group and are based on the same 
binary, database, and resources files, as listed below:
   cmp-binary-8254577538d3177588d095d9bb94c7d2
   cmp-database-9cc626267aa5f6df9bcb5f94584712fd
   cmp-resources-a8874483441c334929e452a34d38bbad.

All 3 clients started with the score 16347.267 +5360 with 
0 library bonus. I call this starting structure ic (as in 
initial condition). When I sent ic to the compound library, 
it gave 27 hits. The top 11 hits gave:
    #  similarity  bonus
   15   0.298701   +7660
   16   0.282051   +7660
   17   0.282051   +7210
    1   0.265823   +8000 -> I call this ic-1 below.
   18   0.190476   +7210
    2   0.176471   +8000 -> I call this ic-2 below.
   19   0.176471   +7960
   20   0.176471   +7960
   21   0.176471   +7700
   22   0.162791   +7250
   23   0.162791   +8000.

One client gave for every ligand I tried the following 
small molecule properties from top to bottom:
      mwt ha don acc clogP rot arom alip psa
      101  7  2   2    0    2    0    0   43.
These look a bit like what Sandrix72 reported above.

My other two clients, both with buildid 
V18-20221205-f2e450e756-win_x64, gave different 
ligand properties for each ligand I tried, as below:
      <---- small molecule properties -----> 
      mwt ha don acc clogP rot arom alip psa  #atoms
ic    229 17  2   4    1    2    1    2   36           
ic-1  322 17  0   1    5    2    3    0   12    25     
ic-2  323 17  0   2    4    2    3    0   25    24. 

It is strange that one client gave different results
from the other two. One hunch is that restarting a 
client right before loading puzzle 2278 let two of 
my clients behave. My 3rd client was last restarted 
before puzzle 2276 ended (I just switched it from
puzzle 2276 to 2278). Maybe restarting this 3rd
client will let it behave like the other two for 
puzzle 2278.

jeff101 Lv 1 

I restarted my 3rd client today without updating 
its binary, database, or resources files. Now this 
client has buildid: V18-20221205-f2e450e756-win_x64 
like my other two clients, gives the same small 
molecule properties as my other two clients, and 
gives different small molecule properties for 
different ligands, as listed below:

      <---- small molecule properties -----> 
      mwt ha don acc clogP rot arom alip psa  #atoms  bonus
ic    229 17  2   4    1    2    1    2   36          +5360
ic-1  322 17  0   1    5    2    3    0   12    25    +8000
ic-2  323 17  0   2    4    2    3    0   25    24    +8000
ic-15 290 17  1   4    3    2    3    0   54          +7660
ic-16 291 17  0   4    3    2    3    0   52          +7660
ic-17 307 17  0   3    4    2    3    0   38          +7210
ic-18 291 17  1   5    2    2    3    0   67          +7210
ic-19 292 17  0   5    3    2    3    0   64          +7960
ic-20 308 17  0   4    3    2    3    0   51          +7960
ic-21 291 17  1   5    2    2    3    0   67          +7700
ic-22 292 17  0   5    3    2    3    0   64          +7250
ic-23 308 17  0   4    3    2    3    0   51          +8000. 

If your Foldit clients give different results 
for puzzle 2278, please let me know about them.

Thanks for reading.