Multivariate Image Analysis applied in Quantitative Structure-Activity Relationship (MIA-QSAR) is a simple method to achieve, at least in a variety of examples, QSAR models with predictive abilities comparable to those of sophisticated tridimensional methodologies. MIA-QSAR is based on the correlation between properties (e.g. biological activities) and chemical descriptors, which are pixels of ...

in aplhabetical order QSAR MODELING AND LIBRARY DESIGN STRATEGIES Dr. Wolfram Altenhofen Chemical Computing Group AG, Lörrach, Germany [email protected] The session will be devided into an introduction to basic concepts of QSAR Modeling and Library Design and a hands-on tutorial which will allow participants to experience the basic steps from deriving a QSAR model to designing a focused libra...

QSAR for honey bee acute contact toxicity (ester derivatives) 1.2.Other related models: QSAR for honey bee acute contact toxicity (amine derivatives) QSAR for honey bee acute contact toxicity (amide derivatives) QSAR for honey bee acute contact toxicity (ether derivatives not containing amide groups) 1.3.Software coding the model: QSARModel 3.5.0 Molcode Ltd., Turu 2, Tartu, 51014, Estonia http...

QSAR for honey bee acute contact toxicity (amide derivatives) 1.2.Other related models: QSAR for honey bee acute contact toxicity (amine derivatives) QSAR for honey bee acute contact toxicity (ester derivatives) QSAR for honey bee acute contact toxicity (ether derivatives not containing amide groups) 1.3.Software coding the model: QSARModel 3.5.0 Turu 2, Tartu, 51014, Estonia, http://www.molcod...

BACKGROUND QSAR is a widely used method to relate chemical structures to responses or properties based on experimental observations. Much effort has been made to evaluate and validate the statistical modeling in QSAR, but these analyses treat the dataset as fixed. An overlooked but highly important issue is the validation of the setup of the dataset, which comprises addition of chemical structu...

The ORCHESTRA online questionnaire on "benefits and barriers to the use of QSAR methods" addressed the academic, consultant, regulatory and industry communities potentially interested by QSAR methods in the context of REACH. Replies from more than 60 stakeholders produced some insights on the actual application of QSAR methods, and how to improve their use.Respondents state in majority that the...