**Computational Drug Design MCQs** are very important test and often asked by various testing services and competitive exams around the world. Here you will find all the Important **Computational Drug Design MCQs** for Preparation.

The student can clear their concepts for **Computational Drug Design**** **online quiz by attempting it. Doing MCQs based **Computational Drug Design**** **will help you to check your understanding and identify areas of improvement.

**Computational Drug Design Online MCQs with Answers**

Which computational method is commonly used to predict the binding affinity between a drug molecule and its target protein?

a) Molecular dynamics simulation

b) Docking

c) Homology modeling

d) Quantum mechanics

Which of the following molecular descriptors is used to represent the size of a drug molecule?

a) LogP

b) TPSA

c) Molecular weight

d) H-bond acceptor count

Which software package is commonly used for molecular docking studies?

a) AutoDock

b) Gaussian

c) CHARMM

d) VMD

Which computational method is used to predict the three-dimensional structure of a protein based on its amino acid sequence?

a) Molecular dynamics simulation

b) Docking

c) Homology modeling

d) Quantum mechanics

Which of the following molecular descriptors is used to represent the lipophilicity of a drug molecule?

a) LogP

b) TPSA

c) Molecular weight

d) H-bond donor count

Which computational method is used to study the movement and behavior of atoms and molecules over time?

a) Molecular dynamics simulation

b) Docking

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for molecular dynamics simulations?

a) AutoDock

b) Gaussian

c) NAMD

d) VMD

Which of the following molecular descriptors is used to represent the polar surface area of a drug molecule?

a) LogP

b) TPSA

c) Molecular weight

d) H-bond acceptor count

Which computational method is used to calculate the electronic structure and properties of molecules?

a) Molecular dynamics simulation

b) Docking

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for quantum mechanics calculations?

a) AutoDock

b) Gaussian

c) CHARMM

d) VMD

Which of the following is an example of a ligand-based drug design approach?

a) Virtual screening

b) De novo design

c) Pharmacophore modeling

d) Protein-ligand docking

Which computational method is used to predict the pharmacokinetic properties of a drug molecule?

a) Molecular dynamics simulation

b) QSAR modeling

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for quantitative structure-activity relationship (QSAR) modeling?

a) AutoDock

b) Gaussian

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a structure-based drug design approach?

a) Virtual screening

b) Scaffold hopping

c) Pharmacophore modeling

d) QSAR modeling

Which computational method is used to predict the toxicity of a drug molecule?

a) Molecular dynamics simulation

b) Toxicophore modeling

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for toxicophore modeling?

a) AutoDock

b) ADMET Predictor

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a knowledge-based drug design approach?

a) Virtual screening

b) De novo design

c) Pharmacophore modeling

d) Molecular dynamics simulation

Which computational method is used to predict the drug-likeness of a molecule?

a) Rule of Five

b) Molecular dynamics simulation

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for drug-likeness prediction?

a) AutoDock

b) SwissADME

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a fragment-based drug design approach?

a) Scaffold hopping

b) Ligand efficiency calculation

c) Pharmacophore modeling

d) QSAR modeling

Which computational method is used to optimize the geometry and energetics of a molecule?

a) Molecular dynamics simulation

b) Molecular mechanics

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for molecular mechanics calculations?

a) AutoDock

b) Gaussian

c) CHARMM

d) VMD

Which of the following is an example of a target-based drug design approach?

a) Virtual screening

b) De novo design

c) Homology modeling

d) Protein-ligand docking

Which computational method is used to predict the binding free energy of a drug molecule and its target protein?

a) Molecular dynamics simulation

b) Free energy perturbation

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for free energy perturbation calculations?

a) AutoDock

b) AMBER

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a ligand efficiency calculation method?

a) Lipinski’s Rule of Five

b) Ligand efficiency index

c) Pharmacophore modeling

d) QSAR modeling

Which computational method is used to predict the ADMET properties of a drug molecule?

a) Molecular dynamics simulation

b) ADMET modeling

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for ADMET modeling?

a) AutoDock

b) ADMET Predictor

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a de novo design approach?

a) Scaffold hopping

b) Ligand efficiency calculation

c) Pharmacophore modeling

d) Virtual screening

Which computational method is used to generate new chemical structures with desired properties?

a) Molecular dynamics simulation

b) De novo design

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for de novo design?

a) AutoDock

b) ChemDraw

c) Schrödinger Suite

d) VMD

Which of the following is an example of a molecular dynamics force field?

a) CHARMM

b) Lipinski’s Rule of Five

c) Pharmacophore modeling

d) Protein-ligand docking

Which computational method is used to predict the binding mode of a ligand in its target protein?

a) Molecular dynamics simulation

b) Docking

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for protein-ligand docking?

a) AutoDock

b) Gaussian

c) CHARMM

d) VMD

Which of the following is an example of a molecular dynamics simulation software package?

a) AutoDock

b) GROMACS

c) Schrödinger Suite

d) ChemDraw

Which computational method is used to identify potential drug targets?

a) Molecular dynamics simulation

b) Target identification

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for target identification?

a) AutoDock

b) SwissADME

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a chemoinformatics tool used in computational drug design?

a) Virtual screening

b) Scaffold hopping

c) Ligand efficiency index

d) QSAR modeling

Which computational method is used to predict the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of a drug molecule?

a) Molecular dynamics simulation

b) ADMET modeling

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for ADMET prediction?

a) AutoDock

b) ADMET Predictor

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a structure-based drug design approach?

a) Virtual screening

b) De novo design

c) Pharmacophore modeling

d) Protein-ligand docking

Which computational method is used to predict the binding affinity between a drug molecule and its target protein?

a) Molecular dynamics simulation

b) Docking

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for molecular docking studies?

a) AutoDock

b) Gaussian

c) CHARMM

d) VMD

Which of the following molecular descriptors is used to represent the size of a drug molecule?

a) LogP

b) TPSA

c) Molecular weight

d) H-bond acceptor count

Which computational method is used to study the movement and behavior of atoms and molecules over time?

a) Molecular dynamics simulation

b) Docking

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for molecular dynamics simulations?

a) AutoDock

b) Gaussian

c) NAMD

d) VMD

Which of the following molecular descriptors is used to represent the lipophilicity of a drug molecule?

a) LogP

b) TPSA

c) Molecular weight

d) H-bond donor count

Which computational method is used to calculate the electronic structure and properties of molecules?

a) Molecular dynamics simulation

b) Docking

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for quantum mechanics calculations?

a) AutoDock

b) Gaussian

c) CHARMM

d) VMD

Which of the following is an example of a ligand-based drug design approach?

a) Virtual screening

b) De novo design

c) Pharmacophore modeling

d) QSAR modeling

Which computational method is used to predict the pharmacokinetic properties of a drug molecule?

a) Molecular dynamics simulation

b) QSAR modeling

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for quantitative structure-activity relationship (QSAR) modeling?

a) AutoDock

b) Gaussian

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a structure-based drug design approach?

a) Virtual screening

b) Scaffold hopping

c) Pharmacophore modeling

d) QSAR modeling

Which computational method is used to predict the toxicity of a drug molecule?

a) Molecular dynamics simulation

b) Toxicophore modeling

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for toxicophore modeling?

a) AutoDock

b) ADMET Predictor

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a knowledge-based drug design approach?

a) Virtual screening

b) De novo design

c) Pharmacophore modeling

d) Molecular dynamics simulation

Which computational method is used to predict the drug-likeness of a molecule?

a) Rule of Five

b) Molecular dynamics simulation

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for drug-likeness prediction?

a) AutoDock

b) SwissADME

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a fragment-based drug design approach?

a) Scaffold hopping

b) Ligand efficiency calculation

c) Pharmacophore modeling

d) QSAR modeling

Which computational method is used to optimize the geometry and energetics of a molecule?

a) Molecular dynamics simulation

b) Molecular mechanics

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for molecular mechanics calculations?

a) AutoDock

b) Gaussian

c) CHARMM

d) VMD

Which of the following is an example of a target-based drug design approach?

a) Virtual screening

b) De novo design

c) Homology modeling

d) Protein-ligand docking

Which computational method is used to predict the binding free energy of a drug molecule and its target protein?

a) Molecular dynamics simulation

b) Free energy perturbation

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for free energy perturbation calculations?

a) AutoDock

b) AMBER

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a ligand efficiency calculation method?

a) Lipinski’s Rule of Five

b) Ligand efficiency index

c) Pharmacophore modeling

d) QSAR modeling

Which computational method is used to predict the ADMET properties of a drug molecule?

a) Molecular dynamics simulation

b) ADMET modeling

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for ADMET modeling?

a) AutoDock

b) ADMET Predictor

c) Schrödinger Suite

d) ChemDraw

Which of the following is an example of a de novo design approach?

a) Scaffold hopping

b) Ligand efficiency calculation

c) Pharmacophore modeling

d) Virtual screening

Which computational method is used to generate new chemical structures with desired properties?

a) Molecular dynamics simulation

b) De novo design

c) Homology modeling

d) Quantum mechanics

Which software package is commonly used for de novo design?

a) AutoDock

b) ChemDraw

c) Schrödinger Suite

d) VMD