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ChemDB Web Interface Index

Generate 2D images from SMILES. Convert between molecule file formats. Count functional groups (sub-structures). Screen molecules by functional group count. Fragment molecules for mass spec analysis. Search ChemDB by monoisotopic mass and substructure filtering. Predict activities of small molecules against a large set of protein targets. Datasets for training and testing machine learning and other algorithms. Relevant scientific articles published by our team. 23, 2348-2351 (2007). Learn and practice re...

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<META> DESCRIPTION

Generate 2D images from SMILES. Convert between molecule file formats. Count functional groups (sub-structures). Screen molecules by functional group count. Fragment molecules for mass spec analysis. Search ChemDB by monoisotopic mass and substructure filtering. Predict activities of small molecules against a large set of protein targets. Datasets for training and testing machine learning and other algorithms. Relevant scientific articles published by our team. 23, 2348-2351 (2007). Learn and practice re...

<META> KEYWORDS

1 tools

2 smi2depict

3 babel

4 reaction processor

5 generate product libraries

6 pattern match counter

7 pattern count screen

8 msfragment

9 mass2structure

10 protein target predictor

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tools,smi2depict,babel,reaction processor,generate product libraries,pattern match counter,pattern count screen,msfragment,mass2structure,protein target predictor,datasets,chemical datasets,publications,bioinformatics,molecules,chemicalsearch,molpro

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ChemDB Web Interface Index | cdb.ics.uci.edu Reviews

https://cdb.ics.uci.edu

Generate 2D images from SMILES. Convert between molecule file formats. Count functional groups (sub-structures). Screen molecules by functional group count. Fragment molecules for mass spec analysis. Search ChemDB by monoisotopic mass and substructure filtering. Predict activities of small molecules against a large set of protein targets. Datasets for training and testing machine learning and other algorithms. Relevant scientific articles published by our team. 23, 2348-2351 (2007). Learn and practice re...

INTERNAL PAGES

cdb.ics.uci.edu

1

ReactionProcessor: SMIRKS Based Product Library Generation

http://cdb.ics.uci.edu/cgibin/reaction/ReactionProcessorWeb.py

ReactionProcessor: SMIRKS Based Product Library Generation. SMI - SMILES, Absolute. CAN - Canonical SMILES. ISM - Isomeric SMILES. SDF - MDL SD File. MDL - MDL Mol File. MOL2 - Tripos Sybyl mol2 file. MOL2H - Sybyl mol2 with explicit hydrogens. PDB - Protein Databank PDB file. BIN - Old Style OEBinary. MF - Molecular Formula (Hill order). XYZ - XMol XYZ format. FASTA - FASTA protein sequence. MOPAC - MOPAC file format(s). OEB - New Style OpenEye OEBinary. SMI - SMILES, Absolute. CAN - Canonical SMILES.

2

Smi2Depict: Generate 2D Images from Molecule Files

http://cdb.ics.uci.edu/cgibin/Smi2DepictWeb.py

Smi2Depict: Generate 2D Images from Molecule Files. C1ccccc1O CCCCN 0 NC(O)C(=O)O 1 CCCCO 2 CCCCC(=O)O 3 OCCCCCN 4 O/C=C N 5 CC=CC(=O)O 6 OCC[C@H](O)CC 7.

3

ReactionMap: predict the mapping of reactant atoms to product atoms

http://cdb.ics.uci.edu/cgibin/reactionmap/ReactionMapWeb.py

ReactionMap: predict the mapping of reactant atoms to product atoms.

4

Database Download

http://cdb.ics.uci.edu/cgibin/supplement/Download.py

Download: All Chemical Isomers. All of the chemical isomers in the database are available for download, including all of their primary chemical annotations. They are available for download as a collection of gzipped SDF molecular format files, each about 100 MB large. Note that small subsets of chemicals and isomers are available for download based on specific search criteria are via the ChemicalSearch. First and we may be able to provide a stripped down "raw" version of the data for you.

5

Protein Target Predictor: predict activities of small molecules using PS-IRV models

http://cdb.ics.uci.edu/cgibin/tools/IrvPredWeb.py

Protein Target Predictor: predict activities of small molecules against a large set of protein targets. Link to irv Source Code.

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chem2bio2rdf.wikispaces.com

chem2bio2rdf - Datasets

http://chem2bio2rdf.wikispaces.com/Datasets

Skip to main content. Get your brand new Wikispaces Classroom now. And do "back to school" in style. Automated Linked Path Generation. Case 1 Adverse Drug Reaction. Case 3 Disease specific chemicals discovery and ranking. Extraction of Biological, Chemical Networks from Bio2RDF, LODD and Chem2Bio2RDF. Properties of chemical or drugs). PubChem Compound* / *. Interacting between compound and proteins or compound and biological system ). Compound, assay, target, binding affinity). KEGG Ligand and Drug.

cheminformatics.mihanblog.com

Combinatorial Libraries & Cheminformatics شیمی انفورماتیک و شیمی ترکیبی - مطالب معرفی شیمی انفورماتیک

http://cheminformatics.mihanblog.com/post/category/2

به شما كاربر گرامی سلام عرض می كنم . امیدوارم در این وبلاگ دقایقی خوبی را سپری كنید . برای آگاهی از امكانات این وبلاگ خواهشمندم كه تا آخر صفحه این وبلاگ را مشاهده نمایید . نظر خود را در رابطه با وبلاگ و کیفیت مطالب موجود به من هم بگویید. برای این كاربر یكی از گزینه های زیر را انخاب كنید وسپس بر روی گزینه نتیجه كلیك كنید. خوب و دارای مطالب مفی. مطالب موجود کاربرد ندارد. مطالب برای من مفید بود. توجه توجه برای دیدن صفحات دیگر وبلاگ بر روی اعداد بالا کلیک کنید. لینك به ما / لوگوی دوستان. بازدید های امروز :.

cheminformatics.mihanblog.com

Combinatorial Libraries & Cheminformatics شیمی انفورماتیک و شیمی ترکیبی - مطالب بابک باباعباسی

http://cheminformatics.mihanblog.com/post/author/1

به شما كاربر گرامی سلام عرض می كنم . امیدوارم در این وبلاگ دقایقی خوبی را سپری كنید . برای آگاهی از امكانات این وبلاگ خواهشمندم كه تا آخر صفحه این وبلاگ را مشاهده نمایید . نظر خود را در رابطه با وبلاگ و کیفیت مطالب موجود به من هم بگویید. برای این كاربر یكی از گزینه های زیر را انخاب كنید وسپس بر روی گزینه نتیجه كلیك كنید. خوب و دارای مطالب مفی. مطالب موجود کاربرد ندارد. مطالب برای من مفید بود. توجه توجه برای دیدن صفحات دیگر وبلاگ بر روی اعداد بالا کلیک کنید. لینك به ما / لوگوی دوستان. بازدید های امروز :.

cheminformatics.mihanblog.com

Combinatorial Libraries & Cheminformatics شیمی انفورماتیک و شیمی ترکیبی - مطالب مرداد 1387

http://cheminformatics.mihanblog.com/post/archive/1387/5

به شما كاربر گرامی سلام عرض می كنم . امیدوارم در این وبلاگ دقایقی خوبی را سپری كنید . برای آگاهی از امكانات این وبلاگ خواهشمندم كه تا آخر صفحه این وبلاگ را مشاهده نمایید . نظر خود را در رابطه با وبلاگ و کیفیت مطالب موجود به من هم بگویید. برای این كاربر یكی از گزینه های زیر را انخاب كنید وسپس بر روی گزینه نتیجه كلیك كنید. خوب و دارای مطالب مفی. مطالب موجود کاربرد ندارد. مطالب برای من مفید بود. توجه توجه برای دیدن صفحات دیگر وبلاگ بر روی اعداد بالا کلیک کنید. لینك به ما / لوگوی دوستان. بازدید های امروز :.

cheminformatics.mihanblog.com

Combinatorial Libraries & Cheminformatics شیمی انفورماتیک و شیمی ترکیبی - شیمی انفورماتیک

http://cheminformatics.mihanblog.com/post/1

به شما كاربر گرامی سلام عرض می كنم . امیدوارم در این وبلاگ دقایقی خوبی را سپری كنید . برای آگاهی از امكانات این وبلاگ خواهشمندم كه تا آخر صفحه این وبلاگ را مشاهده نمایید . نظر خود را در رابطه با وبلاگ و کیفیت مطالب موجود به من هم بگویید. برای این كاربر یكی از گزینه های زیر را انخاب كنید وسپس بر روی گزینه نتیجه كلیك كنید. خوب و دارای مطالب مفی. مطالب موجود کاربرد ندارد. مطالب برای من مفید بود. توجه توجه برای دیدن صفحات دیگر وبلاگ بر روی اعداد بالا کلیک کنید. لینك به ما / لوگوی دوستان. بازدید های امروز :.

crdd.osdd.net

Chemical databases/resources

http://crdd.osdd.net/chemdatabase.php

Data on M.tb. Chemical databases/resources are the backbone of computer-aided drug discovery, whether it is chemoinformatics or bioinformatics. These databases gives information which can be used to build knowledge-based models for discovering and designing drug molecules. Here, we have provides list of major databases that are freely available and widely used. PubChem is a database of chemical molecules which maintains three types of information namely, substance, compound and BioAssays. It is a collect...

ics.uci.edu

Matthew A. Kayala @ IGB :: ICS :: UCI

http://www.ics.uci.edu/~mkayala

Matthew A. Kayala. Matt [dot] kayala [at] gmail [dot] com. Westborough, MA 01581. I recently finished my PhD in Computer Science under Pierre Baldi. At the University of California, Irvine. In the Bren School of Information and Computer Sciences. I am associated with the Institute for Genomics and Bioinformatics. My full CV can be found here. Prediction of chemical reactivity. Differential analysis of high-throughput data. A common task in the analysis of data generated by high-throughput biological tech...

crdd.imtech.res.in

Chemical databases/resources

http://crdd.imtech.res.in/chemdatabase.php

Data on M.tb. Chemical databases/resources are the backbone of computer-aided drug discovery, whether it is chemoinformatics or bioinformatics. These databases gives information which can be used to build knowledge-based models for discovering and designing drug molecules. Here, we have provides list of major databases that are freely available and widely used. PubChem is a database of chemical molecules which maintains three types of information namely, substance, compound and BioAssays. It is a collect...

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Alle mogelijke informatie en namen. Vensters voor verantwoording en Schoolkompas. Wanneer zijn de vakanties? Wanneer zijn de examens? Wat is onze gedragscode? Wat is de inhoud van de examenprogramma's (PTA). Vragen aan de decaan. Wat te doen bij verzuim? A Roland Holst College. Mens and Dienstverlenen, Vakcollege. SOMToday voor ouders en leerlingen. Scholen op de kaart. Verlof / Afwezigheid / Verzuim. Wat is ons onderwijsaanbod? Alle rechten voorbehouden GSF 2015 Voorwaarden voor gebruik.

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Salta a la navegación principal. Bioquímica genética y molecular. Suscríbase a nuestra newsletter. Una publicación trimestral, en la cual se recopilarán las principales noticias, nuevas prestaciones y proyectos realizados. Servicio de Bioquímica y Genética Molecular. Servicio de Hemoterapia y Hemostasia. Servicio de Anatomía Patológica. Área Operativa Laboratorio Core. Area Operativa Core de Biología Molecular. Instrucciones para el envío de muestras a Anatomía Patológica- Anexo I. Este reconocimiento es...

cdb.ics.uci.edu

ChemDB Web Interface Index

Generate 2D images from SMILES. Convert between molecule file formats. Count functional groups (sub-structures). Screen molecules by functional group count. Fragment molecules for mass spec analysis. Search ChemDB by monoisotopic mass and substructure filtering. Predict activities of small molecules against a large set of protein targets. Datasets for training and testing machine learning and other algorithms. Relevant scientific articles published by our team. 23, 2348-2351 (2007). Learn and practice re...

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Collaterals

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cdb.info

CDB Press and Media site

This site is maintained for reporters and the media seeking background information concerning the Council of Docked Breeds. It contains historical Press Releases and Article Reprints to be viewed or downloaded in .pdf (portable document file) format. Peter Squires, the Public Relations advisor for the CDB can be contacted BY THE MEDIA only, as follows, please request future. What is the CDB. The Case for Docking. Please make your selection from the left hand side. LATEST NEWS RELEASE DATED 29th June 2010.

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Interpublic Client DataBank Portal: Login

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