Properties with high risks of undesired effects like mutagenicity or a poor intestinal absorption are shown in red. Prediction results are valued and colour coded.
#Chemdoodle demo registration#
Is an integral part of Actelion's inhouse substance registration system.It lets you draw chemical structures and calculates on-the-fly various drug-relevant properties whenever a structure is valid. Carreira "Prediction of the Enthalpy of Formation of Halogenated Hydrocarbons Using SPARC", J. Carreira "Prediction of the Enthalpy of Formation of Hydrocarbons using SPARC", J. Melton "Prediction of Electron Affinity by Computer," Quant. Karickhoff, "Hydration equilibrium constants of aldehydes, ketones and quinazolines", QSAR & Combinatorial Science, 24,631(2005). Major reference: S.H Hilal, L.L Bornander, L.A. Alkaline hydrolysis", QSAR & Combinatorial Science, 24,1(2005) Carreira,"Estimation of phosphate ester hydrolysis rate constants I. Shrestha "Estimation of Carboxylic Acid Ester Hydrolysis Rate Constants", QSAR & Combinatorial Science, 22,917(2003) Karickhoff, "Prediction of the Solubility, Activity Coefficient, Gas/Liquid and Liquid/Liquid Distribution Coefficients of Organic Compounds", QSAR & Combinatorial Science, 23,709(2004). Karickhoff, "Prediction of the Vapor Pressure, Boiling Point, Heat of Vaporization and Diffusion Coefficient of Organic Compounds" QSAR & Combinatorial Science, 565 22 (2003). Carreira, "A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of More Than 4300 Ionization pKa's," Quant. SPARC Performs Automated Reasoning in ChemistryĬurrent implementations (selected references): UFS produces a reduced data set that contains no redundancy and a minimal amount of multicollinearityĬompiles published experimental data about compounds and provides a property prediction service using the ACDLabs Percepta platform, EPISuite and ChemAxon tools ChEMBLĪs well as a vast amount of biological data ChEMBL also collates published physicochemical data and generates a range of calculated properties for each molecule.PLS implements original two-step descriptors selection procedure.E-DRAGON calculates DRAGON molecular indices.PCLIENT generates more than 3000 descriptors.PNN produces clearly interpretable analytical non-linear models.E-BABEL is molecular structure information interchange hub.ASNN calculates highly predictive non-linear neural network models.ALOGPS 2.1 is the most accurate program to predict lipophilicity and aqueous solubility of molecules.
#Chemdoodle demo free#
This site provides free on-line tools, which are helpful in performing computational chemistry, ADME/T and chemoinformatics tasks including the building and visualisation of chemical structures, the calculation of molecular properties and the analysis of relationships between chemical structure and properties There are a couple of demo pages Virtual Computational Chemistry Lab It has a rich (and growing) list of editing features, is chemically aware and is able to call ChemAxon's structure based calculation plugins for structures on the canvas. The Chemaxon websiteĪ variety of calculation plugins are available for Marvin. Butterworths, 1965.ĭissociation constants of organic acids in aqueous solution. Zirchrom list of over 600 acids and basesĭissociation constants of organic bases in aqueous solution. PKa Data Compiled by David Ripin and David Evans (Harvard University)īordwell pKa Table Acidity in DMSO (Univ. PKa - Difficult to calculate accurately, there are a few sites that give experimentally determined data. There are a number of online websites that provide property calculations, however be careful not to post proprietary information.
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