patrick_tb_ch15.doc.docVIP

Chapter 15: Computers in medicinal chemistry Type: multiple choice question Title: Chapter 15 - Question 01 01) Which of the following operations or calculations would generally be carried out using quantum mechanics? Feedback: Quantum mechanics is used for the calculation of partial atomic charges. The other calculations or procedures are generally done using molecular mechanics Page reference: 326-327 a. Energy minimisation b. Identifying stable conformations *c. Partial atomic charges d. Energy calculations for specific conformations Type: multiple choice question Title: Chapter 15 - Question 02 02) Which of the following software programs is not used for drawing 2D chemical structures? Feedback: Chem3D is a general molecular modelling software program. Page reference: 327 a. ChemDraw b. ChemWindow *c. Chem3D d. Isis/Draw Type: multiple choice question Title: Chapter 15 - Question 03 03) Which of the following software programs is not dedicated to the creation of 3D chemical models? Feedback: DOCK was one of the early software programs for docking a ligand to a binding site. Page reference: 327-328, 345 *a. DOCK b. Alchemy c. Hyperchem d. Discovery Studio Pro Type: multiple choice question Title: Chapter 15 - Question 04 04) Which of the following is associated with conformational searching? Feedback: The Monte Carlo method is used in searching for different conformations of a molecule. LUDI is a software program used in de novo drug design. DOCK is used in docking molecules into binding site. CoMFA is used in 3D QSAR. Page reference: 337-338 a. LUDI b. DOCK *c. Monte Carlo method d. CoMFA Type: multiple choice question Title: Chapter 15 – Question 05 05) Molecular dynamics can be used to search for different conformations of a molecule. Which of the following statements is false? Feedback: Measurements are calculated after each femtosecond of movement. Page reference: 335-337 a. A variety of different conformations are generated by heating the molecule to 900K.