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Databases for Chemical Structure Search

1/14/2013

24 Comments

 
Apart from the well-known SciFinder database, free databases for chemical structure search are the following:

1) Pubchem. PubChem, released in 2004, provides information on the biological activities of small molecules. PubChem is organized as three linked databases within the NCBI's Entrez information retrieval system. These are PubChem Substance, PubChem Compound, and PubChem BioAssay. PubChem also provides a fast chemical structure similarity search tool. More information about using each component database may be found using the links in the homepage.
Links from PubChem's chemical structure records to other Entrez databases provide information on biological properties.

2) ChemSpider. ChemSpider is a free chemical structure database providing fast text and structure search access to over 28 million structures from hundreds of data sources.

3) ChemFrog. ChemFrog is a chemical database that offers over 1 million commercially available chemicals and vendor information.

4) ChemDB. ChemDB is the IGB Chemical Database: The most diverse and useful set of chemoinformatics tools and applications available to the public. Applications: Chemical Search Find a chemical by basic criteria like molecular weight and predicted logP, or by the more abstract notion of structural similarity. Virtual Chemical Space Interactively deconstruct target compounds into component precursors and reconstruct similar building-blocks into combinatorial libraries representing the "virtual chemical space" near the target compound. Reaction Explorer Interactive system for learning and practicing reactions, syntheses and mechanisms in organic chemistry, with advanced support for the automatic generation of random problems, curved-arrow mechanism diagrams, and inquiry-based learning. COSMOS Predicts 3D small molecule structures from various standard 2D formats Reaction Predictor Predicts Mechanistic Reactions Using Machine Learning.

5) iScienceSearch. An Internet search engine for chemists. iScienceSearch also supports mobile devices and it works well to draw structures on something like an iPad. We use JSDraw from Scilligence (www.scilligence.com) to draw chemical structures.  This is a good application to find out for yourself if mobile devices are useful for research. Please remember to allow pop-ups otherwise you don’t see the result page. Links to tools that predict biological activities and many other parameters of a structure, like logP are incorporated. PASS (Prediction of Activity Spectra of Substances) (www.akosgmbh.de/pass) predicts with high accuracy about 4000 effects for a compound. 

6) Chemicalize (www.chemicalize.org ) from ChemAxon calculates structure parameters.


7) The DistilBio (a powerful, federated, life sciences search engine) new release now has instant display of results. http://distilbio.com With instantaneous search results and auto-complete, it is now even easier to find the research you are looking for all in one place. Visit the site and try it with "Aspirin".

Zoe

24 Comments
Paint Chemicals Suppliers link
2/13/2013 05:54:49 pm

Thanks for this article and i must say chemical structure is not easy to understand but after reading your article this will gone be easier to me...

Reply
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6/26/2013 09:06:39 pm

Thank you for writing about the scientific search help. These are new to my knowledge and the article is very informative. These are very useful for students and research people. Keep posting these kinds of essential articles. Good luck.

Reply
Alexander Kos link
8/20/2013 07:24:59 pm

We added a number of tools to iScienceSearch, compare structures, activities, get physical properties, and name extension. We also added a number of resources, especially for the Profile "Toxicity".

Reply
mailbox locks link
12/17/2013 04:30:30 am

PubChem is my personal favorite, in fact...

Reply
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12/17/2013 04:33:19 am

I prefer to think that new release of The DistilBio will solve all our needs...

Reply
Types Of Massage link
12/17/2013 04:34:24 am

Sorry, published twice. I prefer to think that new release of The DistilBio will solve all our needs... So I think, It will be main option.

Reply
RIVERBANK FERNVALE link
12/17/2013 04:35:31 am

I love that ChemSpider is free, it makes a lot of sense to use it then=)

Reply
www.dewaltnailgun.org, more info HERE link
12/17/2013 04:37:37 am

Anyways, we need more free databases for chemical structure...

Reply
Xbox One Silicone Case link
12/17/2013 04:43:48 am

I love COSMOS feature. It is handy.

Reply
Asia Travel Blog link
12/17/2013 04:44:41 am

Oh, computer-aided chemistry, I adore you!

Reply
Marcus link
12/29/2013 01:24:34 pm

Thanks for really interesting insight. That's what I really wanted to see for a long time.

Reply
check this website link
1/5/2014 08:02:22 pm

Really interesting article. Moreover, I can say that this is indeed interesting insight. Thank you for sharing it.

Reply
John Irwin link
2/14/2016 05:19:10 pm

We would like to offer the new version of ZINC, http://zinc15.docking.org, as a chemical search method. It is free to use, and has many options not found elsewhere. Good luck!

Reply
Vinay Mishra
5/13/2016 02:54:58 am


Very nice post, thanks. I have checked a site, which has a great drug database about generic & branded drugs, with therapeutic class and ICD codes, with latest price updation, please check it, it is very useful for everyone. https://mediklik.com/main/knowledgebase/drugsearch

Reply
Maheshkumar Sharma
8/23/2016 12:34:45 pm

Description Chemical CAS# Qty
4-Methyl-3-nitrophenyl isocyanate (2-Nitro-4-isocyanatotoluene)- 500 g 13471-69-7 2
2,6-Dinitrophenol 95%- 500 g 573-56-8
2
1,1,1-Trichloroethane, ReagentPlus®, ≥99, 500 g 71-55-6 2
1-Ethyl-4-nitrobenzene, 500 g 100-12-9 2
4 methyl 2 nitrophenyl iso cyanate, 500 g 13471-69-7 2
2,4,6 trinitro-m-cresol-500g 602-99-3 2
Tetraethylenetetramine-500g 1338-50-7 2

Reply
Maheshkumar Sharma
8/23/2016 12:35:07 pm

Description Chemical CAS# Qty
4-Methyl-3-nitrophenyl isocyanate (2-Nitro-4-isocyanatotoluene)- 500 g 13471-69-7 2
2,6-Dinitrophenol 95%- 500 g 573-56-8
2
1,1,1-Trichloroethane, ReagentPlus®, ≥99, 500 g 71-55-6 2
1-Ethyl-4-nitrobenzene, 500 g 100-12-9 2
4 methyl 2 nitrophenyl iso cyanate, 500 g 13471-69-7 2
2,4,6 trinitro-m-cresol-500g 602-99-3 2
Tetraethylenetetramine-500g 1338-50-7 2

Reply
Maheshkumar Sharma
8/23/2016 12:35:13 pm

Description Chemical CAS# Qty
4-Methyl-3-nitrophenyl isocyanate (2-Nitro-4-isocyanatotoluene)- 500 g 13471-69-7 2
2,6-Dinitrophenol 95%- 500 g 573-56-8
2
1,1,1-Trichloroethane, ReagentPlus®, ≥99, 500 g 71-55-6 2
1-Ethyl-4-nitrobenzene, 500 g 100-12-9 2
4 methyl 2 nitrophenyl iso cyanate, 500 g 13471-69-7 2
2,4,6 trinitro-m-cresol-500g 602-99-3 2
Tetraethylenetetramine-500g 1338-50-7 2

Reply
Marcus
9/24/2017 09:38:36 pm

Hi I have came across this platform called Saturo Global which does Sub structure search in online portal with tracking and eCopy of documents.
Link: https://www.saturoglobal.com
Saturo Global works with scientists, legal and business leaders of global enterprises integrating knowledge/information from varied sources for transformative decisions based on strategic insights. Our expertise spans Life Sciences, Healthcare, Pharmaceuticals, Biotechnology, Physics, Chemistry, Cleantech, Computers & IT, Telecom & Networks, ICT, Digital media and Electrical & Electronics. Over the last 3 years, we have a built a strong intellectual team comprising of experienced researchers, search experts and analysts with qualifications from premier educational institutions and work experience in multiple industries. We are nimble to adapt to client requirements and cost efficient to offer the maximum value to our clients globally.

Reply
Tejas link
3/12/2018 12:52:38 am

Must Appreciate your Efforts for Research on Chemical Structure Search Websites. It really helped me to gather a list of them all.

Thanks Team.

Reply
Monali Shah link
10/22/2018 03:20:52 am

First of all thank you very much for providing this valuable information. These sites still work in 2018, where Pubchem and chemical spider will give you an accurate chemical structure.

Reply
Rahul Sharma link
11/13/2019 04:18:17 am

Thanks for sharing this information!

Reply
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3/10/2021 09:45:47 pm

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Jay link
3/15/2021 05:33:16 am

Very good information about chemical structure search. Helped me. Thanks

Reply
Petite Georgia link
5/5/2021 09:27:12 am

Thhis was a lovely blog post

Reply



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