18 Questions
What is the primary goal of computer-aided ligand design methods?
To determine desirable locations of atoms within the active site
Which method constructs a ligand atom by atom?
Sequential buildup method
In which method are fragments positioned and connected using linkers or scaffolds?
Site point connection method
Which class of techniques combines features of fragment connection and sequential buildup methods, along with bond disconnection strategies?
Random connection method
What is the purpose of whole molecule methods in ligand design?
To assess shape and/or electrostatic complementarity of compounds in the active site
Which method involves determining locations as 'site points' and then placing fragments within the active site to occupy those locations?
Fragment location method
What is the primary purpose of Quantitative Structure Activity Relationships (QSAR)?
To correlate structural molecular properties with functions for a set of similar compounds
What is the main alternative to get a 3D representation of the target in the absence of crystal structures?
Homology modeling
What is the term used for quantitative structure toxicity relationship modeling applied to toxicological data?
Quantitative Structure Toxicity Relationship (QSTR)
Which approach is considered a complementary method to experimental high throughput screening (HTS) in lead identification?
Structure Based Virtual Screening
What is the Latin expression for 'from the beginning' in the context of drug design?
De novo
How does QSAR contribute to the lead optimization process in drug design?
By seeking the most active compounds of a series through minimizing expenses and manpower requirements
What is pharmacophore modeling primarily used for in ligand based drug design?
To predict the biological activity or potency of new compounds
What information can be used to design ligands specific to a target in De novo Drug Designing?
Active site composition and orientation of amino acids
Which type of relationships does quantitative structure–activity relationship (QSAR) model represent?
Relationship between structural features and activity of query molecules
Which method involves explicit molecular docking of ligands to the binding site of the target for scoring?
Structure Based Virtual Screening
What is the main goal of the lead optimization process in drug design?
To systematically minimize expenses, delays, and manpower requirements
What makes experimental testing easy and false positives tolerable in Structure Based Virtual Screening?
Availability of compounds in libraries
Explore the various computational tools used for analyzing protein active sites and designing potential ligands. Learn about different classes of computer-aided ligand design methods such as fragment location, site point connection, and sequential buildup methods.
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