181 Lec - PPT3

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Which molecular descriptor is based on the simple count of features?

Dipole Moment

Hydrophobicity

Ring systems (correct)

London Dispersion Forces

What is the purpose of molecular descriptors?

To represent the 2D structure of a molecule

To manipulate and analyze chemical structural information (correct)

To determine the activity and transport of drugs

To calculate the physicochemical properties of a molecule

Which property is important in determining the activity and transport of drugs?

Hydrophobicity (correct)

Octanol-water partition coefficient

Molecular weight

Hydrogen bond acceptors

Which of the following is an example of a molecular walk count?

MWC01 Signup and view all the answers

Which type of fingerprints are not directly interpretable?

2D Fingerprints Signup and view all the answers

What do pharmacophore keys encode?

Receptor binding affinity Signup and view all the answers

What is the purpose of 3D Fragment Screens?

To encode spatial relationships between features of a molecule Signup and view all the answers

Which method is commonly used to model the partition coefficient between n-octanol and water?

Additive scheme Signup and view all the answers

What is the advantage of the fragment-based approach in estimating log P?

Takes electronic interactions into account Signup and view all the answers

What is the formula for calculating the molar refractivity (MR)?

MR=(n^2-1)MW/(n^2+2)d Signup and view all the answers

Which type of indices can be calculated from the distance matrix of a molecule?

3D topographical indices Signup and view all the answers

What is the coefficient of variation?

The standard deviation divided by the mean Signup and view all the answers

What is the purpose of scaling data in data analysis?

To ensure that each descriptor contributes equally to the analysis Signup and view all the answers

What is the range of values for the correlation coefficient?

-1.0 to 1.0 Signup and view all the answers

Which program provides access to several hundred different E-state descriptors?

Molconn-Z program Signup and view all the answers

What is the definition of the perturbation ΔIij?

The number of bonds between the atom i and each of the other atoms, j Signup and view all the answers

How can atomic E-states be combined into a whole-molecule descriptor?

By calculating the mean-square value over all atoms Signup and view all the answers

Which term is used to describe the new variables that are a linear combination of the original variables?

Principal components Signup and view all the answers

What is the purpose of introducing principal components?

To simplify graphical data display Signup and view all the answers

Which of the following is true about the degree of an atom in a molecule?

The degree is equal to the number of adjacent non-hydrogen atoms. Signup and view all the answers

What is the formula for calculating the simple delta value (δi) for an atom?

δi = number of sigma electrons for atom i - number of hydrogen atoms bonded to atom i Signup and view all the answers

What is the formula for calculating the valence delta value (δiv) for an atom?

δiv = number of valence electrons for atom i - number of hydrogen atoms bonded to atom i Signup and view all the answers

What is the formula for calculating the first-order kappa index for a molecule?

1κ = number of bonds in the linear molecule Signup and view all the answers