Podcast
Questions and Answers
Which computational models are required to determine the steric and electronic properties of a molecule?
Which computational models are required to determine the steric and electronic properties of a molecule?
- Quantum mechanics
- Molecular simulation
- Both quantum mechanics and molecular simulation (correct)
- Neither quantum mechanics nor molecular simulation
What is the purpose of the CSD and PDB databases in the field of molecular structures?
What is the purpose of the CSD and PDB databases in the field of molecular structures?
- To store experimental data only
- To determine bond lengths and conformations of specific molecular fragments
- To derive 3D pharmacophores
- To provide knowledge and rules about conformational properties and intermolecular interactions (correct)
What is the main purpose of the PDB database?
What is the main purpose of the PDB database?
- To store x-ray structures of organic and organometallic compounds
- To determine bond lengths and conformations of specific molecular fragments
- To provide information about intermolecular interactions
- To form the basis of comparative modeling (correct)
Which type of functional group is more likely to act as an acceptor in intermolecular interactions?
Which type of functional group is more likely to act as an acceptor in intermolecular interactions?
What is the purpose of 3D pharmacophore searching?
What is the purpose of 3D pharmacophore searching?
What is the purpose of pharmacophore features in drug design?
What is the purpose of pharmacophore features in drug design?
What is the purpose of rapid screening in 3D database searching?
What is the purpose of rapid screening in 3D database searching?
Which method uses a pre-calculated set of low-energy conformations obtained using poling?
Which method uses a pre-calculated set of low-energy conformations obtained using poling?
What is a clique in graph theory?
What is a clique in graph theory?
Which method generates a series of low-energy conformations for each molecule?
Which method generates a series of low-energy conformations for each molecule?
What is the scoring function used in the Maximum Likelihood Method for pharmacophore mapping?
What is the scoring function used in the Maximum Likelihood Method for pharmacophore mapping?
Which of the following is true about the fitness function in the GASP algorithm?
Which of the following is true about the fitness function in the GASP algorithm?
What is the chromosome structure in the GASP algorithm?
What is the chromosome structure in the GASP algorithm?
How are new members of the population generated in the GASP algorithm?
How are new members of the population generated in the GASP algorithm?
What is the role of the genetic operators in the GASP algorithm?
What is the role of the genetic operators in the GASP algorithm?
Which method involves generating conformations by systematically assigning values to torsion angles?
Which method involves generating conformations by systematically assigning values to torsion angles?
Which method involves randomly modifying a previously generated structure and then minimizing it?
Which method involves randomly modifying a previously generated structure and then minimizing it?
What is the criterion used in the Metropolis Monte Carlo scheme for selecting a new structure?
What is the criterion used in the Metropolis Monte Carlo scheme for selecting a new structure?
Which process involves deriving a 3D pharmacophore by identifying the pharmacophoric groups in each molecule that will be overlaid in the final pharmacophore?
Which process involves deriving a 3D pharmacophore by identifying the pharmacophoric groups in each molecule that will be overlaid in the final pharmacophore?
Which method solves Newton's equations of motion for the atoms in a system to give a trajectory that defines how the positions of the atoms vary with time?
Which method solves Newton's equations of motion for the atoms in a system to give a trajectory that defines how the positions of the atoms vary with time?
Which enzyme in Mycobacterium tuberculosis was chosen as the drug target for computer-aided drug discovery and development approaches?
Which enzyme in Mycobacterium tuberculosis was chosen as the drug target for computer-aided drug discovery and development approaches?
What is the objective of deriving a 3D pharmacophore in drug discovery?
What is the objective of deriving a 3D pharmacophore in drug discovery?
