cosmos.igb.uci.edu

COSMOS 3D Structure Predictor

COSMOS 3D Structure Predictor. COordinates of Small MOleculeS (COSMOS) is a high-throughput method to predict the 3D structure of small molecules from their 1D/2D representations. Select an input format. Enter up to 100 molecules by clicking "browse" and select the corresponding formatted file that you wish to upload. Alternatively you can paste the corresponding formatted molecule[s] straight into the text area. Select a format you wish as output. Results will be sent here).

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COSMOS 3D Structure Predictor | cosmos.igb.uci.edu Reviews

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COSMOS 3D Structure Predictor. COordinates of Small MOleculeS (COSMOS) is a high-throughput method to predict the 3D structure of small molecules from their 1D/2D representations. Select an input format. Enter up to 100 molecules by clicking browse and select the corresponding formatted file that you wish to upload. Alternatively you can paste the corresponding formatted molecule[s] straight into the text area. Select a format you wish as output. Results will be sent here).

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COSMOS 3D Structure Predictor | cosmos.igb.uci.edu Reviews

https://cosmos.igb.uci.edu

COSMOS 3D Structure Predictor. COordinates of Small MOleculeS (COSMOS) is a high-throughput method to predict the 3D structure of small molecules from their 1D/2D representations. Select an input format. Enter up to 100 molecules by clicking "browse" and select the corresponding formatted file that you wish to upload. Alternatively you can paste the corresponding formatted molecule[s] straight into the text area. Select a format you wish as output. Results will be sent here).

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re.edugen.wiley.com

Reaction Explorer: Synthesis Explorer and Mechanism Explorer Reaction Tutorial System

http://re.edugen.wiley.com/cgibin/tutorial/ReactionTutorialSetupWeb.py

Reaction Explorer: Synthesis Explorer and Mechanism Explorer Reaction Tutorial System. Reaction Explorer is an 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. As they are currently the exclusive distributor of Reaction Explorer for higher-education organic chemistry courses. Exclusive distributor of Reaction Explorer f...

re.edugen.wiley.com

ChemDB Web Interface Index

http://re.edugen.wiley.com/cgibin/BabelWeb.py

Babel: Molecule Format Converter. 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. ISM - Isomeric SMILES.

re.edugen.wiley.com

ReactionProcessor: SMIRKS Based Product Library Generation

http://re.edugen.wiley.com/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.

chemdb.ics.uci.edu

ChemDB Web Interface Index

http://chemdb.ics.uci.edu/cgibin/Mass2Structure.psp

Mass2Structure: Mass-based Structure Searching for Mass Spec Analysis.

chemdb.ics.uci.edu

MolInfo: Calculate Assorted Information for a Molecule

http://chemdb.ics.uci.edu/cgibin/tools/MolInfoWeb.py

MolInfo: Calculate Assorted Information for a Molecule. Kernel-based calculations can take up to a minute per molecule. In the future, look for a batch submission option with subsequent e-mail results. Details on these property predictions methods can be found in the respective journal article referenced in the Publications. Enthalpy (heat) of formation. KLogP: Kernel-based octanol / water partition coefficient. KMelt: Kernel-based melting point. KSol: Kernel-based aqueous solubility.

chemdb.ics.uci.edu

PatternCountScreen: Screens by Functional Groups

http://chemdb.ics.uci.edu/cgibin/PatternCountScreenWeb.py

PatternCountScreen: Screens by Functional Groups. 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. SMARTS Pattern String Counts.

chemdb.ics.uci.edu

System Implemenation Information

http://chemdb.ics.uci.edu/cgibin/supplement/Implementation.py

Implementation: System Implementation Materials. Vendors and other sources of chemical information. Individual records available from sources. These may not be individual chemicals, but rather a mixture of chemicals available as a unit. Resolution table between sources and chemical mixes. This accounts for multiple sources providing the same chemical mixtures, without storing redundant data.

chemdb.ics.uci.edu

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

http://chemdb.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.

chemdb.ics.uci.edu

Virtual Chemical Space

http://chemdb.ics.uci.edu/cgibin/reaction/VirtualSpaceWeb.py

ChemDB: Virtual Chemical Space.

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COSMOS 3D Structure Predictor

COSMOS 3D Structure Predictor. COordinates of Small MOleculeS (COSMOS) is a high-throughput method to predict the 3D structure of small molecules from their 1D/2D representations. Select an input format. Enter up to 100 molecules by clicking "browse" and select the corresponding formatted file that you wish to upload. Alternatively you can paste the corresponding formatted molecule[s] straight into the text area. Select a format you wish as output. Results will be sent here).

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