ZINC:Problems - Revision history

Frodo: /* Problem 5 - Sept 29 */ asdf

2016-10-04T21:06:55Z

Problem 5 - Sept 29: asdf

← Older revision		Revision as of 21:06, 4 October 2016
Line 31:		Line 31:
	http://link.springer.com/article/10.1007%2Fs00044-008-9152-x		http://link.springer.com/article/10.1007%2Fs00044-008-9152-x

	== Problem 5 - ~~Sept 29~~ ==		== Problem 5 - Oct 4 ==
			http://zinc15.docking.org/substances/ZINC000112987563/
			is a radical. comes from MolPort. Wrote to them on Oct 4.

	== Problem 6 - Sept 29 ==		== Problem 6 - Sept 29 ==

Frodo: dfsadf

2016-09-29T18:11:50Z

dfsadf

← Older revision		Revision as of 18:11, 29 September 2016
Line 24:		Line 24:
	Deleted wrong molecule from ZINC		Deleted wrong molecule from ZINC

	== Problem 4 - ~~next one~~ ==		== Problem 4 - Sept 29 ==
			roglizitizone is not a AGTR1 agonist
			http://zinc15.docking.org/substances/ZINC000000968330/
			Have not told ChEMBL yet.
			Paper is suspicious
			http://link.springer.com/article/10.1007%2Fs00044-008-9152-x

			== Problem 5 - Sept 29 ==


			== Problem 6 - Sept 29 ==

Frodo: asdf

2016-09-29T17:30:31Z

asdf

@@ Line 4: / Line 4: @@
 This is the ZINC problems page, which describes all the problems specific to [[ZINC]].
 Other problem pages are available:  [[DOCK Blaster:Problems]], [[DUD:Problems]],  [[DOCK:Problems]],  [[Problems]].
 = Non-exhaustive list of problems we are aware of =

Therese: 8 revisions

2012-10-08T20:33:18Z

8 revisions

← Older revision

Revision as of 20:33, 8 October 2012

Frodo: /* Non-exhaustive list of problems we are aware of */

2012-05-04T20:49:38Z

Non-exhaustive list of problems we are aware of

@@ Line 11: / Line 11: @@
 * Missing catalog
 * Missing molecule
-* Out of date catalog
+* Out of date catalogs
-* Broken molecules
 * Probably incorrect enumeration/sampling of stereochemistry both R/S and E/Z
 * incorrect treatment of protonation and tautomerization in some cases

Frodo at 00:24, 28 March 2012

2012-03-28T00:24:25Z

← Older revision		Revision as of 00:24, 28 March 2012
Line 29:		Line 29:

	* Duplication: We are aware of a thousands of duplicate molecules in ZINC. We continue to work on a robust solution to this problem.		* Duplication: We are aware of a thousands of duplicate molecules in ZINC. We continue to work on a robust solution to this problem.


			* duplicates:
			http://zinc.docking.org/substance/13952160
			http://zinc.docking.org/substance/4798508

			There are literally thousands of these. We regret this problem, and will fix it one day. For now, please try to ignore it.


	[[Category:Problems]]		[[Category:Problems]]

Frodo at 01:51, 23 February 2012

2012-02-23T01:51:04Z

← Older revision		Revision as of 01:51, 23 February 2012
Line 5:		Line 5:
	Other problem pages are available: [[DOCK Blaster:Problems]], [[DUD:Problems]], [[DOCK:Problems]], [[Problems]].		Other problem pages are available: [[DOCK Blaster:Problems]], [[DUD:Problems]], [[DOCK:Problems]], [[Problems]].

	= Non-exhaustive list of problems =		= Non-exhaustive list of problems we are aware of =
	* Molecule duplication		* Molecule duplication
	* Incorrect representation		* Incorrect representation
	* Missing representation		* Missing representation
	* Out of date ~~catalogs~~		* Missing catalog
			* Missing molecule
			* Out of date catalog
	* Broken molecules		* Broken molecules
	* Probably incorrect enumeration/sampling of stereochemistry both R/S and E/Z		* Probably incorrect enumeration/sampling of stereochemistry both R/S and E/Z
	* incorrect treatment of protonation and tautomerization in some cases		* incorrect treatment of protonation and tautomerization in some cases
	* search way too slow		* search way too slow
	* ~~SEA index out of date~~		* problem with links to supplier web sites
	* activity annotations out of date
	* links to supplier web sites ~~sometimes broken~~
	* tutorials		* tutorials
	* protocols		* protocols
	* describe the pipeline on-line
	* get the new paper out
	* yuck out of date.
	* missing molecules

	=~~= Known Problems ==~~		= More details about problems we are aware of =
	I'm so glad you asked! There are a number of problems we know of, all of which we aim to fix one day. We hope you will agree that the benefits of ZINC as it stands outweigh the problems. Here are a few of the problems we are aware of:

	* Unreasonable tautomers - We generate some tautomers that we shouldn't. Among the ones we know about is CH3-C=NH -> CH2=C-N~~. Over half (40K+) were removed March 7. More processing to follow in April 2005. (Problem 5/3/7)~~		* Unreasonable tautomers: We generate some tautomers that we shouldn't. Among the ones we know about is CH3-C=NH -> CH2=C-N.
	* Aggressive protonation - We generate protonated forms that are probably unreasonable for most targets, such as protonated pyridines. This is an active area of research. Please be patient. (Problem 5/995)
	* Broken flexibase molecules - If you use the flexibase format files, we are aware of a number of broken molecules, including C1S(=O)(=O)CCC1 and molecules with aliphatic rigid fragments. We know about this, and are working to correct it. (Problem 5/996)
	* Corrupt files to download - We offer over 30 million distinct files to download from the ZINC web site. Our quality control is currently such that a few of these are corrupt. If you find one, would you kindly bring it to our attention? We will endeavor to fix it asap. (Problem 5/997)
	* Subsets & Uploads - The subsetting and uploading mechanism is somewhat brittle. We hope to spend time on this soon. (Problem 5/999)
	* Truncated Searches - We currently limit searches to 30 seconds of CPU time, to avoid overwhelming our servers, and to give you at least a partial answer in a timely fashion. We plan to add more servers soon and thereby offer quicker turnaround and more complete answers. Thanks for your patience. (Problem 5/998) [correction: We are at 45 seconds on a trial basis as of Feb 14.]
	* Duplicate backslashes in SMILES files - Fixed 3 March 2005.(Problem 5/1/3)
	* Name of molecule in mol2 file often incorrect. Being fixed currently. Reported by Gandhimathi and Federica Morandi. We consider this an annoying but not a core bug.
	* Ambiguous and syntatically incorrect SMILES for E/Z specification Being fixed currently. Full solution expected in April. (Problem 5/3/10).
	* Wrong annotations - FIXED March 1, 2005. If you find incorrect annotations in files downloaded after March 1, 2005, please write databases at docking.org. (Problem 5/3/1)
	* Wrong molecules in subset - Subsets 1&2 FIXED March 1, 2005. Other subsets being released March 3-5. If you find molecules that do not belong in a subset for files downloaded AFTER March 5, 2005, please write comments at docking.org. (Problem 5/3/2)
	* Wrong charges in mol2 files - The current version of ZINC contains MMFF94 charges rather than AMSOL charges. We regret this error. The workaround is to run mol2 files through a program like molcharge, part of the QuacPac suite from OpenEye. There are many other fine programs that will assign partial atomic charges. The new version of ZINC now in preparation will have AMSOL partial atomic charges.

	~~== Missing Molecules ==~~		* Aggressive protonation: We generate protonated forms that are probably unreasonable for most targets, such as protonated pyridines. This is an active area of research. Please be patient.

			* Truncated Searches: Search results currently limited to 500 (anonymous) or 5000 (logged in). We are working towards a solution (expected Fall 2012).

			* Duplication: We are aware of a thousands of duplicate molecules in ZINC. We continue to work on a robust solution to this problem.

	~~[[Category:ZINC]]~~
	[[Category:Problems]]		[[Category:Problems]]

Frodo at 01:46, 23 February 2012

2012-02-23T01:46:15Z

← Older revision		Revision as of 01:46, 23 February 2012
Line 1:		Line 1:
	Problems with individual molecular representations (e.g. broken molecules), questions about the interface,		Problems with individual molecular representations (e.g. broken molecules), questions about the interface,
	non catastrophic errors should be reported in our [http://docking.org/forum/14 Support Forum].		non catastrophic errors should be reported in our [http://docking.org/forum/14 Support Forum]. Emergencies (e.g. the site is down, no search will work) should be reported to [mailto:support@docking.org Zinc Support].
	Emergencies (e.g. the site is down, no search will work) should be reported to [mailto:support@docking.org Zinc Support].

	This is the ZINC problems page, which describes all the problems specific to [[ZINC]].		This is the ZINC problems page, which describes all the problems specific to [[ZINC]].
	Other problem pages: [[DOCK Blaster:Problems]], [[DUD:Problems]], [[DOCK:Problems]], [[Problems]].		Other problem pages are available: [[DOCK Blaster:Problems]], [[DUD:Problems]], [[DOCK:Problems]], [[Problems]].

	= Non-exhaustive list of problems =		= Non-exhaustive list of problems =

Frodo at 01:39, 23 February 2012

2012-02-23T01:39:16Z

New page

Problems with individual molecular representations (e.g. broken molecules), questions about the interface,
non catastrophic errors should be reported in our [http://docking.org/forum/14 Support Forum].
Emergencies (e.g. the site is down, no search will work) should be reported to [mailto:support@docking.org Zinc Support].

This is the ZINC problems page, which describes all the problems specific to [[ZINC]].
Other problem pages: [[DOCK Blaster:Problems]], [[DUD:Problems]], [[DOCK:Problems]], [[Problems]].

= Non-exhaustive list of problems =
* Molecule duplication
* Incorrect representation
* Missing representation
* Out of date catalogs
* Broken molecules
* Probably incorrect enumeration/sampling of stereochemistry both R/S and E/Z
* incorrect treatment of protonation and tautomerization in some cases
* search way too slow
* SEA index out of date
* activity annotations out of date
* links to supplier web sites sometimes broken
* tutorials
* protocols
* describe the pipeline on-line
* get the new paper out
* yuck out of date.
* missing molecules

== Known Problems ==
I'm so glad you asked! There are a number of problems we know of, all of which we aim to fix one day. We hope you will agree that the benefits of ZINC as it stands outweigh the problems. Here are a few of the problems we are aware of:

* Unreasonable tautomers - We generate some tautomers that we shouldn't. Among the ones we know about is CH3-C=NH -> CH2=C-N. Over half (40K+) were removed March 7. More processing to follow in April 2005. (Problem 5/3/7)
* Aggressive protonation - We generate protonated forms that are probably unreasonable for most targets, such as protonated pyridines. This is an active area of research. Please be patient. (Problem 5/995)
* Broken flexibase molecules - If you use the flexibase format files, we are aware of a number of broken molecules, including C1S(=O)(=O)CCC1 and molecules with aliphatic rigid fragments. We know about this, and are working to correct it. (Problem 5/996)
* Corrupt files to download - We offer over 30 million distinct files to download from the ZINC web site. Our quality control is currently such that a few of these are corrupt. If you find one, would you kindly bring it to our attention? We will endeavor to fix it asap. (Problem 5/997)
* Subsets & Uploads - The subsetting and uploading mechanism is somewhat brittle. We hope to spend time on this soon. (Problem 5/999)
* Truncated Searches - We currently limit searches to 30 seconds of CPU time, to avoid overwhelming our servers, and to give you at least a partial answer in a timely fashion. We plan to add more servers soon and thereby offer quicker turnaround and more complete answers. Thanks for your patience. (Problem 5/998) [correction: We are at 45 seconds on a trial basis as of Feb 14.]
* Duplicate backslashes in SMILES files - Fixed 3 March 2005.(Problem 5/1/3)
* Name of molecule in mol2 file often incorrect. Being fixed currently. Reported by Gandhimathi and Federica Morandi. We consider this an annoying but not a core bug.
* Ambiguous and syntatically incorrect SMILES for E/Z specification Being fixed currently. Full solution expected in April. (Problem 5/3/10).
* Wrong annotations - FIXED March 1, 2005. If you find incorrect annotations in files downloaded after March 1, 2005, please write databases at docking.org. (Problem 5/3/1)
* Wrong molecules in subset - Subsets 1&2 FIXED March 1, 2005. Other subsets being released March 3-5. If you find molecules that do not belong in a subset for files downloaded AFTER March 5, 2005, please write comments at docking.org. (Problem 5/3/2)
* Wrong charges in mol2 files - The current version of ZINC contains MMFF94 charges rather than AMSOL charges. We regret this error. The workaround is to run mol2 files through a program like molcharge, part of the QuacPac suite from OpenEye. There are many other fine programs that will assign partial atomic charges. The new version of ZINC now in preparation will have AMSOL partial atomic charges.

== Missing Molecules ==

[[Category:ZINC]]
[[Category:Problems]]

Frodo at 16:00, 7 August 2009

2009-08-07T16:00:33Z

@@ Line 5: / Line 5: @@
 * [[DOCK:Problems]]
 * [[Problems]] - all other problems go here.
 [[Category:Problems]]