Projects with Dragon
Dragon is used as a part of several QSAR modelling applications and suites. Here you can find a list of some projects that can be directly used on the web and exploit Dragon for the calculation of molecular descriptors.
ChemGPS-NP Web ChemGPS-NPWeb is a web-based public tool, for comprehensive
chemical space navigation and exploration in terms of global mapping onto a consistent, eight dimensional map over structure derived physico-chemical characteristics. ChemGPS-NPWeb can assist in compound selection and prioritization; property description and interpretation; cluster analysis and neighbourhood mapping; as well as comparison and characterization of large compound datasets. By using ChemGPS-NPWeb, researchers can analyze and compare chemical libraries in a consistent manner. Through this web-based interface the users can submit a SMILES/SD file and receive the output as a result file showing the positions on the ChemGPS-NP map in terms of calculated predicted scores that then can be visualized. This works by calculating 40 selected Dragon descriptors used to define the ChemGPS-NP map from the submitted structure-file.
http://chemgps.bmc.uu.se/batchelor/
The CoLiBRI project focuses on simultaneously understanding the similarities between chemicals and their respective binding pockets. It is commonly understood that similar chemicals should have similar activities, but CoLiBRI is based on the premise that similar binding pockets will bind similar ligands. By generating pseudo-chemical descriptors of the binding sites and molecular descriptors of the ligands, and subsequently, selecting (weighting) descriptors with statistical tools, we can generate models which for new binding pockets are capable of defining (based on pocket similarity) a point in ligand descriptor space which is near the points of chemicals which will bind to that new pocket. Virtual screening of a chemical database is then carried out by calculating similarity in the optimized ligand descriptor space between this predicted ligand point and the chemicals in the database. Dragon descriptors are vital component in the CoLiBRI methodology as they have been proven to be excellent ligand descriptors in several QSAR studies.
http://chembench.mml.unc.edu/
CAESAR is an European project specifically dedicated to develop QSAR models for the REACH legislation. Five endpoints are addressed: BCF, Skin Sensitization, Carcinogenicity, Mutagenicity, Developmental Toxicity. A free on-line application has been developed to make models fully usable by everyone. Most of the models use Dragon descriptors.
http://www.caesar-project.eu/
MOLE db - Molecular Descriptors Data Base is a free on-line database comprised of 1124 molecular descriptors calculated for 234773 molecules. The molecules are mainly collected from the NCI database, while the molecular descriptors have been calculated by means of DRAGON. Basically, the MOLE db - Molecular Descriptors Data Base allows the user to search for a specific group of molecules and analyse the corresponding values of molecular descriptors.
http://michem.disat.unimib.it/mole_db/
Dragon is used as a part of several QSAR modelling applications and suites. Here you can find a list of some projects that can be directly used on the web and exploit Dragon for the calculation of molecular descriptors. ChemGPS-NP Web ChemGPS-NPWeb is a web-based public tool, for comprehensivechemical space navigation and exploration in terms of global mapping onto a consistent, eight dimensional map over structure derived physico-chemical characteristics. ChemGPS-NPWeb can assist in compound selection and prioritization; property description and interpretation; cluster analysis and neighbourhood mapping; as well as comparison and characterization of large compound datasets. By using ChemGPS-NPWeb, researchers can analyze and compare chemical libraries in a consistent manner. Through this web-based interface the users can submit a SMILES/SD file and receive the output as a result file showing the positions on the ChemGPS-NP map in terms of calculated predicted scores that then can be visualized. This works by calculating 40 selected Dragon descriptors used to define the ChemGPS-NP map from the submitted structure-file.
http://chemgps.bmc.uu.se/batchelor/
The CoLiBRI project focuses on simultaneously understanding the similarities between chemicals and their respective binding pockets. It is commonly understood that similar chemicals should have similar activities, but CoLiBRI is based on the premise that similar binding pockets will bind similar ligands. By generating pseudo-chemical descriptors of the binding sites and molecular descriptors of the ligands, and subsequently, selecting (weighting) descriptors with statistical tools, we can generate models which for new binding pockets are capable of defining (based on pocket similarity) a point in ligand descriptor space which is near the points of chemicals which will bind to that new pocket. Virtual screening of a chemical database is then carried out by calculating similarity in the optimized ligand descriptor space between this predicted ligand point and the chemicals in the database. Dragon descriptors are vital component in the CoLiBRI methodology as they have been proven to be excellent ligand descriptors in several QSAR studies.http://chembench.mml.unc.edu/
CAESAR is an European project specifically dedicated to develop QSAR models for the REACH legislation. Five endpoints are addressed: BCF, Skin Sensitization, Carcinogenicity, Mutagenicity, Developmental Toxicity. A free on-line application has been developed to make models fully usable by everyone. Most of the models use Dragon descriptors.http://www.caesar-project.eu/
MOLE db - Molecular Descriptors Data Base is a free on-line database comprised of 1124 molecular descriptors calculated for 234773 molecules. The molecules are mainly collected from the NCI database, while the molecular descriptors have been calculated by means of DRAGON. Basically, the MOLE db - Molecular Descriptors Data Base allows the user to search for a specific group of molecules and analyse the corresponding values of molecular descriptors. http://michem.disat.unimib.it/mole_db/