Artificial Intelligence in Drug Discovery and Development Nptel Week 5 Answers
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Artificial Intelligence in Drug Discovery and Development Nptel Week 5 Answers (July-Dec 2025)
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Question 1. In structure-based virtual screening (SBVS), what is the primary purpose of molecular docking?
a) Visualizing ligand synthesis pathways
b) Identifying side effects of new drugs
c) Predicting the orientation and affinity of ligands in a binding site
d) Filtering compounds based on pharmacokinetics
Question 2. Which one of the following techniques is not part of structure-based virtual screening (SBVS)?
a) Molecular docking
b) Free energy calculation
c) QSAR modeling
d) Molecular dynamics simulation
Question 3. Which scenario would make ligand-based virtual screening (LBVS) preferable over SBVS?
a) When target protein’s 3D structure is well resolved
b) When only the DNA sequence of the target is available
c) When no 3D structure of the target protein is available
d) When no ligands are known for the target
Question 4. Which of the following docking types considers both ligand and protein flexibility?
a) Rigid docking
b) Flexible ligand docking
c) Flexible docking (Induced Fit Model)
d) Shape-based docking
Question 5. What is the main role of scoring functions in molecular docking?
a) Building 3D structures of proteins
b) Visualizing ligand conformations
c) Evaluating binding affinity and stability
d) Extracting chemical descriptors
Question 6. Which scoring function type uses experimental binding data to fit models?
a) Force field-based
b) Knowledge-based
c) Empirical
d) Physics-based
These are Artificial Intelligence in Drug Discovery and Development Nptel Week 5 Answers
Question 7. Which type of fingerprint is used in Deep Docking for molecular representation?
a) MACCS keys
b) Morgan fingerprints (radius 2, 1024 bits)
c) PubChem fingerprints
d) Topological torsions
Question 8. What is the role of a decoy database in virtual screening benchmarking?
a) Stores experimental data
b) Contains known active compounds only
c) Provides inactive compounds to assess model selectivity
d) Helps in SMILES generation
Question 9. Which tool is typically not associated with molecular docking in SBVS?
a) AutoDock
b) LigandScout
c) Glide
d) GOLD
Question 10. What is the main benefit of consensus scoring in AI-assisted docking?
a) Reduces GPU usage
b) Increases experimental workload
c) Reduces bias by combining multiple scoring methods
d) Replaces docking completely
Question 11. Which of the following is not a typical featurization technique used in PyRMD?
a) ECFP
b) FCFP
c) MHFP
d) CHARMM
These are Artificial Intelligence in Drug Discovery and Development Nptel Week 5 Answers
Question 12. What is the benefit of using stratified K-fold cross-validation in PyRMD?
a) Reduces the size of the dataset
b) Ensures balanced representation of actives/inactives in each fold
c) Increases the number of features used
d) Converts SMILES to 3D structures
Question 13. What is the primary advantage of Deep Docking over conventional docking?
a) Requires no descriptors
b) Does not require SMILES input
c) Screens chemical libraries significantly faster
d) Uses rigid protein structures only
Question 14. What AI-based tool combines physics-based search with CNNs for improved docking?
a) AutoDock
b) Glide
c) GNINA
d) PyRMD
Question 15. What type of algorithm is used in PyRMD for ligand-based virtual screening?
a) Support Vector Machine
b) Random Forest
c) Random Matrix Discriminant (RMD)
d) Principal Component Analysis
These are Artificial Intelligence in Drug Discovery and Development Nptel Week 5 Answers