MSOP1016 QSAR Lecture 8&9 Summary

What type of parameters are used to build a QSAR model?

In a QSAR study, what type of analysis is commonly used to develop models?

What technique is used for screening molecules in virtual screening?

When is QSAR typically used in drug discovery?

Which parameter is NOT considered in building QSAR models?

What is one of the primary purposes of virtual combinatorial chemistry methods?

What relationship exists between hydrophobicity constant (π) and the hydrophobicity of a substituent?

How can hydrophobic parameters be used to predict drug activity?

What type of relationship do linear QSAR logP examples demonstrate?

How do electron parameters contribute to drug-receptor interactions?

What effect does increasing logP have on the hypnosis effect of barbiturates according to parabolic relationships?

What is the significance of the hydrophobicity constant (π) in calculating octanol/water partition coefficients?

What is the main aim of using QSAR in predicting biological activity?

What is one main requirement for building a QSAR model?

What does QSAR stand for?

In QSAR, what is used to represent the 2D structure of a compound for computer calculations?

Which term is used to refer to the statistical relationships between molecular structure and biological activity?

What is the purpose of determining properties like molecular weight and polarity in QSAR?

How is the relationship between chemical structure and biological activity expressed in QSAR?

Why might there be errors in predicting biological activity using QSAR models?

What does Log P represent in QSAR calculations?

Which scientist is primarily credited with developing the methodology known as QSAR?

What role do shape and size play in biological activity?

In a drug-receptor interaction, what effect does steric hindrance from a substituent have?

What is the simplest molecular parameter related to size?

Which parameter describes the volume occupied by one mole of a compound?

What does a high correlation coefficient (r) indicate in QSAR models?

What information is provided by the standard error of the estimate (s) in a QSAR model?

What does an r2 value of 0.96 represent in QSAR models?

In a QSAR study, what does log(1/EC50) = 0.817π - 0.764 represent?

"Log Biologic activity = Log P" suggests a correlation between what two parameters?

"Log 1/C = 0.75 Log P + 2.30" provides information on what aspect in a QSAR model?

According to the provided equation, which substituents should be chosen to increase activity based on their effect on pi and sigma values?

In a QSAR study, which molecular descriptor would be associated with hydrophobicity according to the text?

Which parameter is crucial for determining the goodness of fit for a QSAR equation in regression analysis?

When interpreting a QSAR equation, what type of substituents would be selected to increase activity based on their pi and sigma values?

What is the significance of SMILES encoding in the context of QSAR studies?

In Craig plots, which areas correspond to hydrophobic/lipophilic and electron-donating substituents respectively?

What is the primary function of electron-deficient groups in morphine analogues?

Which type of groups will reduce the electron density on the amine, leading to a stronger interaction with the receptor?

What effect do electron-donating groups like methyl (-CH3) have on the affinity of morphine analogues?

What is the purpose of the Hammett constant sigma (σ) introduced by Hammett?

In the context of Hammett constant sigma (σ), what do positive values indicate for substituents?

How does an electron-donating group like -CH3 affect the pKa value of a compound compared to the parent compound?

What is a key characteristic of Hammett constant sigma (σ) regarding its application in QSAR?

What is the relationship between electron-withdrawing groups and biological activity according to Hammett constant sigma (σ) applications?

How does Hammett constant sigma (σ) define the order of activity in methadone analogues?

What is one of the key roles of hydrogen bonding in molecular interactions?

What is the equation for multiple linear regression used in QSAR?

How many descriptors are needed in a QSAR model according to the content provided?

What does a positive coefficient for parameter 𝜋 signify in a QSAR equation?

Why is it important to split chemicals into training and test sets in QSAR modeling?

What does the statement 'Rubbish in, Rubbish out' imply in the context of QSAR modeling?

Which term refers to Taft's steric parameter in QSAR modeling?

In a QSAR equation, what does a negative coefficient for parameter 𝜎 suggest?

How is the success of a QSAR model influenced by the number of compounds used?

'Craig Plots' are primarily used for what purpose in QSAR modeling?

'MLR analysis' in QSAR stands for what term?

What does logP represent as a molecular descriptor in QSAR studies?

Which descriptor is significant for drug-receptor binding according to the text?

What can be deduced from a small range of logP values for a molecule according to the text?

What is the significance of logP for passing through membranes?

Which parameter dominates when logP values are small in QSAR studies?

In QSAR studies, what happens to activity as logP increases beyond a certain point?

Why might a molecule with high logP values be more susceptible to metabolism?

What is the relationship between log 1/C and log P when graphed at very high logP values?

'Over a small range of log P, e.g. logP 1-4, a straight line is obtained' - this statement indicates a linear relationship between what variables?

'When log P large, log P squared dominates & so activity decreases' - this statement explains the influence of what on biological activity?