CB Iridium

Creation of bespoke libraries

WIP

Table of CB bespoke libraries

The prefix is "ca" as the reactions used are part of the project "Informatics platform for a pan-Canadian drug discovery chemical library".

Here are only listed molecules among groups 1 and 2 using CBscore of purchasability. As a reminder :

• Group1 = BB-50/BB-50
• Group2 = BB-50/BB-40 & BB-40/BB-40

Table of CB bespoke libraries

Library ID	Local name	Reaction name	Count (Gps 1/2)	University	Main chemist
ca1	Reaction1	Imides	4,524,815	Toronto	BATEY Robert
ca2	Reaction2	Aminothiatriazoles	/	Toronto	BATEY Robert
ca3	Reaction3	Phosphine oxides	/	Toronto	BATEY Robert
ca4	Reaction4	5-aminotetrazoles from thioureas	/	Toronto	BATEY Robert

Library enumeration in Iridium-compatible formats

Use of classical enumeration scripts adapted to output iridium-compatible formats

Useful commands :

ls * | find . -name "*.txt" | xargs wc -l

Preprocessing on gimel5

1. Transfert iridium-compatible files

scp -P 2222 -oHostKeyAlgorithms=+ssh-rsa -r /local/path/to/files/ cbedart@localhost:/ucsf/path/to/files/

2. Reminder to work on gimel5

ssh gimel5

3. Create preprocessing files

cd /nfs/exb/zinc22/2dpre_results/bespoke_libraries/
mkdir ca1_imides_230102
mkdir ca1_imides_230102_DIFF
cd /nfs/home/khtang/code/TIN_Scripts/Iridium/preprocessing
sh
export EXPORT_DEST=/nfs/exb/zinc22/2dpre_results/bespoke_libraries/ca1_imides_230102
export BINPATH=/nfs/home/xyz/btingle/bin/2dload.testing/utils-2d
bash pre_process_partition.bash 1 /nfs/home/cbedart/exk/CB_bespoke_libraries/ca1_imides_230102 ca1

4.5m molecules - Time ~15 min

Load2D on n-9-38

1. Reminder to work on n-9-38

ssh n-9-38

2. Loading

sh
source /dev/shm/build_3d_common/lig_build_py3-3.7.1/bin/activate

2023/01/02 = Currently not working