DISI - Recent changes [en]

Group Meeting

Yvonne Munchua — Thu, 13 Aug 2026 17:27:45 GMT

Rotation Order

← Older revision		Revision as of 17:27, 13 August 2026
(9 intermediate revisions by the same user not shown)
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	*8/21/26: Catherine Shin		*8/21/26: Catherine Shin
	*8/28/26: NO lab mtg (BKS out)		*8/28/26: NO lab mtg (BKS out)


			*9/4/26: Philipp Seemann
			*9/11/26: Divya Kranthi
			*9/18/26: NO lab mtg (BKS out)
			*9/25/26: John Irwin


Line 45:		Line 51:

	*Brian Shoichet '''(Will not present while Chair)'''		*Brian Shoichet '''(Will not present while Chair)'''
	~~'''~~*~~Daniel Ben Hur~~ (~~PD App)~~ - Will present ~~on October 9, 2026''' '''(one-time~~)~~'''~~		*Chris Flores (Start Date: 7/1/26 - Will present Nov 6)
	*Xinyu Xu		*Xinyu Xu
	*Joe Pepe		*Joe Pepe
	*Maya Druch (Start Date: 6/22/26 - Will present Oct 2)
	*Andrii Kyrylchuk		*Andrii Kyrylchuk
	*Katie Holland		*Katie Holland
	*Weixiu Xu		*Weixiu Xu
	*Chris Flores (Start Date: 7/1/26 - Will present Nov 6)
	*Jongbin Kim		*Jongbin Kim
	*Zoey Dingman		*Zoey Dingman
	*Zack Mawaldi		*Zack Mawaldi
	*Catherine Shin		*Catherine Shin (no sched - 8/13/26)
	*Philipp Seemann (Last day: Sept 14, 2026)		*Philipp Seemann (Last day: Sept 14, 2026)
	*Divya Kranthi		*Divya Kranthi
	*John Irwin		*John Irwin
			'''*Daniel Ben Hur (PD App) -''' '''Will present on October 9, 2026''' '''(PD Cand/one-time)'''''
			*Maya Druch (Start Date: 6/22/26 - Will present Oct 2026)
	*Sijie Huang		*Sijie Huang

Building and Docking on CoreHPC

Kholland — Thu, 13 Aug 2026 15:57:02 GMT

← Older revision		Revision as of 15:57, 13 August 2026
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	<syntaxhighlight lang="bash">		<syntaxhighlight lang="bash">
	python $DOCK_INSTALL_PATH/zinc22-3d/submit/submit_building_docker.py --output_folder output --bundle_size 5 --skip_name_check --schedule slurm --container_software apptainer --container_path_or_name $DOCK_INSTALL_PATH/building_pipeline_oss.sif ~~5HT2C_actives~~.smi		python $DOCK_INSTALL_PATH/zinc22-3d/submit/submit_building_docker.py --output_folder output --bundle_size 5 --skip_name_check --schedule slurm --container_software apptainer --container_path_or_name $DOCK_INSTALL_PATH/building_pipeline_oss.sif [smiles].smi
	</syntaxhighlight>		</syntaxhighlight>

Group Meeting

Yvonne Munchua — Thu, 13 Aug 2026 15:39:24 GMT

Rotation Order

← Older revision		Revision as of 15:39, 13 August 2026
Line 57:		Line 57:
	*Zack Mawaldi		*Zack Mawaldi
	*Catherine Shin		*Catherine Shin
			*Philipp Seemann (Last day: Sept 14, 2026)
	*Divya Kranthi		*Divya Kranthi
	*John Irwin		*John Irwin
	*Sijie Huang		*Sijie Huang
	*Philipp Seemann (Last day: Sept 14, 2026)

Building and Docking on CoreHPC

Kholland — Wed, 12 Aug 2026 23:02:46 GMT

← Older revision		Revision as of 23:02, 12 August 2026
(One intermediate revision by the same user not shown)
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	3D ~~LIGAND BUILDING~~:		== 3D Ligand Building ==

			Source the DOCK environment:

			<syntaxhighlight lang="bash">
	source /home/remote/jirwin3/fac/katiesoft/DOCK3.8/env.sh		source /home/remote/jirwin3/fac/katiesoft/DOCK3.8/env.sh
			</syntaxhighlight>

			Submit the building pipeline (Apptainer container, SLURM scheduler):

	python $DOCK_INSTALL_PATH/zinc22-3d/submit/submit_building_docker.py --output_folder output --bundle_size 5 --skip_name_check --schedule slurm --container_software apptainer --container_path_or_name $DOCK_INSTALL_PATH/building_pipeline_oss.sif 5HT2C_actives.smi		<syntaxhighlight lang="bash">
			python $DOCK_INSTALL_PATH/zinc22-3d/submit/submit_building_docker.py --output_folder output --bundle_size 5 --skip_name_check --schedule slurm --container_software apptainer --container_path_or_name $DOCK_INSTALL_PATH/building_pipeline_oss.sif 5HT2C_actives.smi
			</syntaxhighlight>

			Launch the array job:

			<syntaxhighlight lang="bash">
	sbatch building_array_job.sh		sbatch building_array_job.sh
			</syntaxhighlight>

			Collect the built bundles into an SDI file:

			<syntaxhighlight lang="bash">
			find /path/to/building/output -maxdepth 2 -name "bundle.db2.tgz" > [sdi_file_name].sdi
			</syntaxhighlight>

	~~find /path/to/building/output -maxdepth 2 -name "bundle.db2.tgz" > [sdi_file_name}.sdi~~		== Docking ==

	~~DOCKING:~~		From a directory containing your dockfiles and the SDI file:
	in a directory ~~with~~ your dockfiles and SDI file

			<syntaxhighlight lang="bash">
	bash /home/remote/jirwin3/fac/katiesoft/scripts/submit_docking.sh [sdi_file_name].sdi		bash /home/remote/jirwin3/fac/katiesoft/scripts/submit_docking.sh [sdi_file_name].sdi
			</syntaxhighlight>
			```

ZINC26

Khtang — Wed, 12 Aug 2026 22:30:52 GMT

Step 1 : Check available databases/categories/catalogs

Show changes

Building and Docking on CoreHPC

Kholland — Wed, 12 Aug 2026 20:50:31 GMT

Created page with "3D LIGAND BUILDING: source /home/remote/jirwin3/fac/katiesoft/DOCK3.8/env.sh python $DOCK_INSTALL_PATH/zinc22-3d/submit/submit_building_docker.py --output_folder output --bundle_size 5 --skip_name_check --schedule slurm --container_software apptainer --container_path_or_name $DOCK_INSTALL_PATH/building_pipeline_oss.sif 5HT2C_actives.smi sbatch building_array_job.sh find /path/to/building/output -maxdepth 2 -name "bundle.db2.tgz" > [sdi_file_name}.sdi DOCKING: in a..."

New page

3D LIGAND BUILDING:
source /home/remote/jirwin3/fac/katiesoft/DOCK3.8/env.sh

python $DOCK_INSTALL_PATH/zinc22-3d/submit/submit_building_docker.py --output_folder output --bundle_size 5 --skip_name_check --schedule slurm --container_software apptainer --container_path_or_name $DOCK_INSTALL_PATH/building_pipeline_oss.sif 5HT2C_actives.smi

sbatch building_array_job.sh

find /path/to/building/output -maxdepth 2 -name "bundle.db2.tgz" > [sdi_file_name}.sdi

DOCKING:
in a directory with your dockfiles and SDI file

bash /home/remote/jirwin3/fac/katiesoft/scripts/submit_docking.sh [sdi_file_name].sdi

Cluster 8

Frodo — Tue, 11 Aug 2026 17:49:28 GMT

how to do remote mounts: asdf

← Older revision		Revision as of 17:49, 11 August 2026
(One intermediate revision by the same user not shown)
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	smb://capstorage.fac.ucsf.edu/CX900007_DS1. lab storage		smb://capstorage.fac.ucsf.edu/CX900007_DS1. lab storage
	/mnt/fac/CX900007_DS1 fac		/mnt/fac/CX900007_DS1 fac


			* tiny.ucsf.edu/getfac - this is how you file tickets for FAC.


			our shared storage is on /home/remote/jirwin3/fac
			It is 1 TB. It is group writable for our group and our group alone.

	[[Category:Cluster]]		[[Category:Cluster]]

SEA26

Frodo — Fri, 07 Aug 2026 16:51:03 GMT

asdf

← Older revision		Revision as of 16:51, 7 August 2026
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			== how to do an alignment ==
			* co-fold the query ligand and separately a similar ligand
			* download both to your computer (takes 10 mins +)
			* use chimeraX (UCSF ChimeraX) to load the CIF file of each
			* use matchmaker #2 #1 to align the proteins
			* use select ligand to focus on the ligand.
			* visually inspect the query ligand and the most similar annotated ligand.
			* do they occupy the same space?
			* do they interact with the same residues?
			* do the small molecules align in the part of the molecule that is recognized by the protein?
			* evaluate whether it seems likely that this prediction is correct? that your query ligand would be expected to recapitulate the same interactions as a known ligand.
			* check also for any available experimental structures in the PDB and consider aligning them.
	[[Category:SEA]]		[[Category:SEA]]

Group Meeting

Yvonne Munchua — Wed, 05 Aug 2026 18:13:57 GMT

MEETING SCHEDULE

← Older revision		Revision as of 18:13, 5 August 2026
(2 intermediate revisions by the same user not shown)
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	= '''MEETING SCHEDULE =		= '''MEETING SCHEDULE =


	*7/24/26: NO lab mtg (BKS out)
	*7/31/26: NO lab mtg (BKS out)



Line 50:		Line 45:

	*Brian Shoichet '''(Will not present while Chair)'''		*Brian Shoichet '''(Will not present while Chair)'''
			'''*Daniel Ben Hur (PD App) - Will present on October 9, 2026''' '''(one-time)'''
	*Xinyu Xu		*Xinyu Xu
	*Joe Pepe		*Joe Pepe

Group Meeting

Bks.labmanager — Thu, 30 Jul 2026 18:45:39 GMT

Subgroups & Misc

← Older revision		Revision as of 18:45, 30 July 2026
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	'''Model Systems''' Tuesdays 2-3:20		'''Model Systems''' Tuesdays 2-3:20

	'''Aggregates / PLD Subgroup''' Wednesdays 9:30-10:20		'''Aggregates / PLD Subgroup''' Wednesdays 10:00-10:20

	'''Orphan GPCR Subgroup''' Wednesdays 10:30-11:20		'''Orphan GPCR Subgroup''' Wednesdays 10:30-11:20

ZINC26:Help

Frodo — Mon, 27 Jul 2026 05:07:20 GMT

asdf

← Older revision		Revision as of 05:07, 27 July 2026
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	~~This is the help page for ZINC26. It is written specifically as guidance for using the interactive and batch features of ZINC26. Other information about ZINC26 can be found via the [[ZINC26]] page.~~

	ZINC26 is a search tool for purchasable and precedented bioactive chemical space. It uses [[Smallworld]] and [[Arthor]] technology from [[NextMove Software]] to allow billions of molecules to be searched in seconds. There are three ways to use ZINC26: Interactive, Batch, and an API.		ZINC26 is a search tool for purchasable and precedented bioactive chemical space. It uses [[Smallworld]] and [[Arthor]] technology from [[NextMove Software]] to allow billions of molecules to be searched in seconds. There are three ways to use ZINC26: Interactive, Batch, and an API.

Line 14:		Line 12:
	* Top level: Purchasable and Bioactive		* Top level: Purchasable and Bioactive
	* within purchasable:		* within purchasable:
	** ~~aristoInStock~~ - our preferred sources for inStock ~~compounds~~		** aristoStock - our preferred sources for inStock
	** ~~aristoOnDemand~~ - our preferred sources for onDemand ~~compounds~~		** aristoDemand - our preferred sources for onDemand
	** bBlocks - building blocks for synthesis		** bBlocks - building blocks for synthesis
	** commons - chemistry commons		** commons - chemistry commons
Line 21:		Line 19:
	** inStock		** inStock
	** onDemand		** onDemand
	** Sundry
	* within bioactive: inVitro (e.g. ChEMBL), inVivo (e.g. drugs), natural (natural products, metabolites)		* within bioactive: inVitro (e.g. ChEMBL), inVivo (e.g. drugs), natural (natural products, metabolites)

Line 29:		Line 26:
	== More notes ==		== More notes ==

	Anonymous users can search for one molecule at a time in the batch interface, while logged in users may search for up to 10 molecules in a single transaction.		* Anonymous users can search for one molecule at a time in the batch interface, while logged in users may search for up to 10 molecules in a single transaction.
			* You must complete a captcha each time you open a new window to protect us from bots.
	We throttle usage in ~~other (so far undisclosed)~~ ways that allow us to offer a free public service without overloading.		* We throttle usage in various ways that allow us to offer a free public service without overloading.

	== Questions I can ask ==		== Questions I can ask ==
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	== Report Problems / Suggestions ==		== Report Problems / Suggestions ==
	* Use our usual form for reporting problems: https://forms.gle/LZV1FCmLWxUWznVi9		* Use our usual form for reporting problems: https://forms.gle/LZV1FCmLWxUWznVi9
	* Send us catalogs that you do not see indexed.		* Send us catalogs that you do not see indexed.

			== Additional access with login ==
			If you login, you get extra access. This includes:
			* being able to search 10 SMILES at a time in batch instead of 1.
			* access to Arthor
			* access to Synthons

			== Work in progress ==
			We are still assembling various "all-" type databases. They will appear soon, and will provide the ability to search all molecules to some heavy atom count in a single interactive search.



	[[Category:ZINC26]]		[[Category:ZINC26]]
	[[Category:JJI]]		[[Category:JJI]]

AB3:Synthons

Frodo — Sat, 25 Jul 2026 22:52:27 GMT

asdf

New page

Synthons are available at files.docking.org/synthons/

These are synthons for the chemistry commons.
They are organized by purchasability, two other criteria as follows.

We have "all" which includes all purchasable BB at a given price. We also have achiral, which contains molecules that do not have a chiral center, which can simplify early testing.

By price, we organize both cumulatively, and in incremental groups.
The price levels (all for a minimum of 1g) are
* 0-$50
* 50.1-$100
* 100.1-$250
* 250.1-$500
* 500.1-$1000
* fastMADE
* MADE

These are available both cumulatively in individual price baskets. Thus it is easy to request:

* use reagents up to a price of $250 each (say)
* All reagents should be $250 or less, except one may be, say fastMADE.

[[Category:AB3]]
[[Category:JJI]]

ADMET Builder

Zdingman — Fri, 24 Jul 2026 22:20:31 GMT

Updated env paths for all users

← Older revision		Revision as of 22:20, 24 July 2026
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	ssh USER@epsilon.compbio.ucsf.edu		ssh USER@epsilon.compbio.ucsf.edu
	</pre>		</pre>

			If you do not have access to C7, you can [[Cluster 7\|find more information here]].

	== How to Open Website With SwitchyOmega ==		== How to Open Website With SwitchyOmega ==
Line 62:		Line 64:

	<pre>		<pre>
	~/openadmet/admet-builder		/nfs/home/bromero/openadmet/admet-builder
	</pre>		</pre>

Line 104:		Line 106:
	module load anaconda3/2025.06.0		module load anaconda3/2025.06.0
	source "$(conda info --base)/etc/profile.d/conda.sh"		source "$(conda info --base)/etc/profile.d/conda.sh"
	conda activate openadmet-models		conda activate /nfs/home/bromero/.conda/envs/openadmet-models/
	</pre>		</pre>

Line 127:		Line 129:
	module load anaconda3/2025.06.0		module load anaconda3/2025.06.0
	source "$(conda info --base)/etc/profile.d/conda.sh"		source "$(conda info --base)/etc/profile.d/conda.sh"
	conda activate openadmet-models		conda activate /nfs/home/bromero/.conda/envs/openadmet-models/
	cd ~/openadmet/admet-builder		cd /nfs/home/bromero/openadmet/admet-builder
	python app.py		python app.py
	</pre>		</pre>
Line 158:		Line 160:
	module load anaconda3/2025.06.0		module load anaconda3/2025.06.0
	source "$(conda info --base)/etc/profile.d/conda.sh"		source "$(conda info --base)/etc/profile.d/conda.sh"
	conda activate openadmet-models		conda activate /nfs/home/bromero/.conda/envs/openadmet-models/
	cd ~/openadmet/admet-builder		cd /nfs/home/bromero/openadmet/admet-builder
	python app.py		python app.py
	</pre>		</pre>

ZINC26:Help

Frodo — Fri, 24 Jul 2026 18:38:21 GMT

asdf

← Older revision		Revision as of 18:38, 24 July 2026
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	ZINC26 is a search tool for purchasable and precedented bioactive chemical space. It uses [[Smallworld]] and [[Arthor]] technology from [[NextMove Software]] to allow billions of molecules to be searched in seconds. There are three ways to use ZINC26: Interactive, Batch, and an API.		ZINC26 is a search tool for purchasable and precedented bioactive chemical space. It uses [[Smallworld]] and [[Arthor]] technology from [[NextMove Software]] to allow billions of molecules to be searched in seconds. There are three ways to use ZINC26: Interactive, Batch, and an API.

	== Batch interface ==		== How to use the Interface ==

			=== Batch interface ===
	ZINC26 batch allows you to search all purchasable molecules to find the most similar in a short transaction. The resulting zip file can be downloaded and opened with DataWarrior (openmolecules.org, free). A guide on using DataWarrior to navigate the results is available [[ZINC26:DataWarrior]].		ZINC26 batch allows you to search all purchasable molecules to find the most similar in a short transaction. The resulting zip file can be downloaded and opened with DataWarrior (openmolecules.org, free). A guide on using DataWarrior to navigate the results is available [[ZINC26:DataWarrior]].

	== Interactive interface ==		=== Interactive interface ===
	ZINC26 has many catalogs of both purchasable and bioactive compounds, which allow many interesting questions to be answered almost instantly. The interactive interface searches specific databases subsets you select, from a few to a few billion molecules each.		ZINC26 has many catalogs of both purchasable and bioactive compounds, which allow many interesting questions to be answered almost instantly. The interactive interface searches specific databases subsets you select, from a few to a few billion molecules each.

Line 21:		Line 23:
	** Sundry		** Sundry
	* within bioactive: inVitro (e.g. ChEMBL), inVivo (e.g. drugs), natural (natural products, metabolites)		* within bioactive: inVitro (e.g. ChEMBL), inVivo (e.g. drugs), natural (natural products, metabolites)

			== Current Contents and Status of Databases ==
			* [[ZINC26:Databases]]

			== More notes ==

	Anonymous users can search for one molecule at a time in the batch interface, while logged in users may search for up to 10 molecules in a single transaction.		Anonymous users can search for one molecule at a time in the batch interface, while logged in users may search for up to 10 molecules in a single transaction.

	We throttle usage in other (so far undisclosed) ways that allow us to offer a free public service without overloading.		We throttle usage in other (so far undisclosed) ways that allow us to offer a free public service without overloading.

			== Questions I can ask ==

	Collectively, ZINC26 allows "what if" type searches of purchasable and biologically precedented chemical space. It allows the following questions.		Collectively, ZINC26 allows "what if" type searches of purchasable and biologically precedented chemical space. It allows the following questions.
Line 37:		Line 46:
	* what is the nearest metabolite to my compound?		* what is the nearest metabolite to my compound?
	* more to follow (food, etc)		* more to follow (food, etc)

	~~[[Category:ZINC26]]~~
	~~[[Category:JJI]]~~

	~~== When I search ZINC26 purchasable in batch, what am I really searching? ==~~

	* here is a page that describes what is currently searched [[ZINC26:Databases]]



	== Updates / Status ==		== Updates / Status ==
	* ~~As of July 2, 2026, zinc26 is in production at zinc26.docking.org.~~		* writing paper
	* We have indexed most of the commercially available libraries that are distributed as enumerated libraries. Synthon-based libraries will be enumerated, but it takes time (ask the vendor to enumerate up to HAC29 and send it to us, and we will index it)		* checking everything
	* ~~We are aiming~~ to ~~offer~~ "~~all purchasable to HAC29" and "all bioactives~~" ~~as one-click interactive~~ databases~~. So far, we are not quite there, but we are close. Use the batch interface until that is ready. It may turn out that we need to offer.~~		* testing
	* all-purchasable-to-HAC25, and then one by one by HAC after that, in order to provide good interactive service. But we are trying to do it to HAC29.		* we need to create/update the "All-" databases

	== ~~how to report suggestions~~ / ~~problems~~ ==		== Report Problems / Suggestions ==
	~~Please use~~ our usual form for reporting problems: https://forms.gle/LZV1FCmLWxUWznVi9		* Use our usual form for reporting problems: https://forms.gle/LZV1FCmLWxUWznVi9
			* Send us catalogs that you do not see indexed.
	* ~~Please send~~ us catalogs that you do not see indexed.

	[[Category:ZINC26]]		[[Category:ZINC26]]
			[[Category:JJI]]

ZINC26:Databases

Frodo — Fri, 24 Jul 2026 18:34:18 GMT

Catalogs included in Batch search: asdf

← Older revision		Revision as of 18:34, 24 July 2026
(5 intermediate revisions by the same user not shown)
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	Here are the databases currently in ZINC26, ~~and their status~~.		Here are the databases currently included in ZINC26, as well as which are included in batch searches.

			== Purchasable Catalogs in ZINC26 ==
	== ~~Contents of~~ ZINC26 ==

	{\| class="wikitable"		{\| class="wikitable"
Line 18:		Line 17:
	\| XtalPi \|\| VAST \|\| 20B \|\| good \|\| comments		\| XtalPi \|\| VAST \|\| 20B \|\| good \|\| comments
	\|-		\|-
	\| Various \|\| In Stock \|\| 20M \|\| needs updating \|\| ~~comments~~		\| Various \|\| In Stock \|\| 20M \|\| needs updating \|\| see table below
			\|-
			\| Various \|\| Covalent \|\| 20M \|\| needs updating \|\| see table below
			\|-
			\| Various \|\| BB \|\| 20M \|\| needs updating \|\| see table below
	\|-		\|-
	\| Total \|\| ~~5.003 B~~ \|\|		\| - \|\| Total \|\| 100B \|\|
	\|}		\|}

	== ~~When you search~~ ZINC26 ~~in batch, you search the following~~ ==		== Annotated Catalogs in ZINC26 ==

	{\| class="wikitable"		{\| class="wikitable"
	\|-		\|-
	! ~~Vendor~~ !! Catalog !! size !! ~~status~~ !! ~~Date~~		! Category !! Catalog !! size !! date !! comments
			\|-
			\| inVitro \|\| ChEMBL 36 1uM \|\| 700K \|\| July 2025 \|\| other constraints apply
			\|-
			\| inVivo \|\| DrugBank \|\| 10K \|\| March 2026 \|\| update annually or better
	\|-		\|-
	\| ~~Enamine~~ \|\| ~~REAL~~\|\| ~~72B~~ \|\| ~~33.8M (14.7M unique)~~ \|\| ~~"only" 1 B "squeaky clean" molecules.~~		\| Natural \|\| Cocounut \|\| 715K \|\| May 2026 \|\| update quarterly if possible
	\|-		\|-
	\| ~~Chem-Space~~ \|\| ~~Freedom Space 5~~ \|\| ~~30B~~ \|\| ~~248M (105M unique)~~		\| Natural \|\| catalog2 \|\| xx \|\| xx \|\| xx
	\|-		\|-
	\| ~~WuXi~~ \|\| ~~GalaXi~~ \|\| ~~29B~~ \|\| ~~must check \|\| July 2026~~		\| Total \|\| 1M \|\|
			\|}

			== Catalogs included in Batch search ==

			{\| class="wikitable"
	\|-		\|-
	~~\| OnePot \|\| 20M \|\| 20B \|\| expecting update this week \|\| comments~~		! Batch Category !! # files !! size !! Catalogs
	\|-		\|-
	\| ~~XtalPi~~ \|\| ~~VAST~~ \|\| ~~20B~~ \|\| ~~good \|\| comments~~		\| Purchasable \|\| 51 \|\| 300B \|\| Enamine REAL, ChemSpace FS5, WuXi GalaXi,
	\|-		\|-
	\| ~~Various~~ \|\| ~~In Stock~~ \|\| ~~20M~~ \|\| ~~needs updating \|\| comments~~		\| Bioactive \|\| 3 \|\| 1M \|\| Drugbank, ChEMBL 1uM, Coconut, other NP
	\|-		\|-
	~~\| Total \|\| 5.003 B \|\|~~
	\|}		\|}

			== In-Stock Catalog detail ==

			We have 100s of vendors.

			{\| class="wikitable"
			\|-
			! Vendor !! Catalog !! size !! status !! Date
			\|-
			\| Various \|\| In Stock \|\| 20M \|\| needs updating \|\| see table below
			\|-
			\| Various \|\| Covalent \|\| 20M \|\| needs updating \|\| see table below
			\|-
			\| Various \|\| BB \|\| 20M \|\| needs updating \|\| see table below
			\|-
			\| - \|\| Total \|\| 100B \|\|
			\|}


			== BB Catalog Detail ==

			{\| class="wikitable"
			\|-
			! Vendor !! Catalog !! size !! status !! Date
			\|-
			\| Chem-Space\|\| In-Stock \|\| 500K \|\|
			\|-
			\| MolPort \|\| In-Stock \|\| 2M \|\|
			\|-
			\| Enamine\|\| FastMADE \|\| 120M \|\|
			\|-
			\| Enamine \|\| MADE \| 1.35B \|\|
			\|-
			\| - \|\| Total \|\| 100B \|\|
			\|}
			Question: how many BB are there that are not covered by the above: Molport+ChemSpace+MADE ?
			We don't know, but we will find out.

	~~[[Cluster_7:Libraries]]~~		== Covalent Catalog Detail ==

			{\| class="wikitable"
			\|-
			! Vendor !! Catalog !! size !! status !! Date
			\|-
			\| Enamine \|\| Covalent \|\| 1B
			\|-
			\| - \|\| Total \|\| 1B \|\|
			\|}
			So far, Enamine is the only reliable covalent vendor. There are in stock and on demand compounds.
			Let's add any other covalent vendors here, but warhead. Maybe we can fish them out of commercially available compounds?


			[[Cluster_7:Libraries]]

	Back to [[ZINC26:Help]]		Back to [[ZINC26:Help]]
	[[Category:ZINC26]]		[[Category:ZINC26]]