Compound Library is a web application that is connected to a database of chemical structures. The information for this database can come from an external sdf file and/or the experiments processed in Web-Quant molecule or WebMetabase within Oniro. Compound Library is distributed as a module of the Oniro system.
The system can related the information from drug metabolism studies (met ID or clearance) from multiple experimental protocols. The system has also access to multiple prediction tools like MetaSite, VolSurf, Moka or Charming that covers a wide variety of properties like: Site of Metabolism, molecular descriptors, ADME prediction (permeability, clearance, solubility, protein binding, etc), physico-chemical descriptors (pka, log D, log P) and NMR chemical shift and multiplicity.
In addition the system also contain information about the spectrometry of the compounds for both mass spectrometry (MS) and nuclear magnetic resonance (NMR).
Finally, the Compound Library has also access to multiple reporting tools that allows to combine in a single report the results from experiments, in-silico or imported information. The database system is chemical enabled, which mean that the system can perform sub structural search. Also the system can work with small and macromolecules.
Compound related information:
- Visualization
- Compound properties:
- Property calculation computation
- Docking
- MetaDesigner
- Moka, Volsurf+ and MetaSIte prediction
- Imported properties
- Property aggregator
- BioGPS: off target analsysis
- NMR prediction and visualization
- Experimental data analysis and reporting
- Tools
- Searches
- Compound set definition
- IN-silico-tools
- Linux/windows
- Small/Macro
- Site wide license
Pharma – Data Analysis – HT DMPK Screening
Videos:
- PROTAC Metabolite Identification
- Practical Applications for Drug Discovery 2020 Webinar. Ismael Zamora
- Automation Of Metabolite Identification
- Practical Applications for Drug Discovery 2020 Webinar. Ismael Zamora
- Spatial Localization And Identification Of Drug And Metabolites
- Practical Applications for Drug Discovery 2020 Webinar. Sara Tortorella, Giulia Coliva
- DMPK Workflows: HT MS For Clearance Determination
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- Practical Applications for Drug Discovery 2020 Webinar. Ismael Zamora
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Pharma – PREDICTION – Site Of Metabolism (SOM) Prediction
Articles:
- Structure-metabolism relationships in human- AOX: Chemical insights from a large database of aza-aromatic and amide compounds
- April 2018.Lepri S, Ceccarelli M, Milani N, Tortorella S, Cucco A, Valeri A, Goracci L, Brink A, Cruciani G
- From Experiments to a Fast Easy-to-Use Computational Methodology to Predict Human Aldehyde Oxidase Selectivity and Metabolic Reactions
- January 2018. Cruciani G, Milani N, Benedetti P, Lepri S, Cesarini L, Baroni M, Spyrakis F, Tortorella S, Mosconi E, Goracci L
- Software-aided cytochrome P450 reaction phenotyping and kinetic analysis in early drug discovery
- January 2016. Cece-Esencan EN; Fontaine F; Plasencia G; Teppner M; Brink A; Pähler A; Zamora I
- Flavin monooxygenase metabolism: why medicinal chemists should matter
- December 2014. Cruciani G, Valeri A, Goracci L, Pellegrino RM, Buonerba F, Baroni M
Environmental – Soil And Water Analysis
Articles:
- Degradation studies of dimethachlor in soils and water by UHPLC-HRMS: putative elucidation of unknown metabolites
- February 2020. López-Ruiz R; Romero-González R; Ortega-Carrasco E; Martínez Vidal JL; Garrido Frenich A
Posters:
- Automatic MS Data Analysis to reveal the metabolic pathways of pesticides in fruits and soils
- 256th ACS National Meeting, Boston, MA (United States of America) 21 August, 2018
Environmental – Dissipation Analysis For Multiple Pesticides
Articles:
- Dissipation studies of famoxadone in vegetables under greenhouse conditions using liquid chromatography coupled to high-resolution mass spectrometry: putative elucidation of a new metabolite
- September 2019. López-Ruiz R; Romero-González R; Ortega-Carrasco E; Garrido Frenich A
- Dissipation kinetic studies of fenamidone and propamocarb in vegetables under greenhouse conditions using liquid and gas chromatography coupled to high-resolution mass spectrometry
- July 2019. López-Ruiz R; Romero-González R; Serra B; Garrido Frenich A
