How is a 3D QSAR model evaluated?
Following are the guidelines for evaluating a new molecule design on electrostatic/ steric field ranges • Electrostatic field a) Negative range indicates that negative electrostatic potential is favorable for increase in the activity and hence a more electronegative substituent group is preferred in that region. b) Positive range indicates that positive electrostatic potential is favorable for increase in the activity and hence a less electronegative substituent group is preferred in that region. • Steric field a) Negative range indicates that negative steric potential is favorable for increase in the activity and hence less bulky substituent group is preferred in that region. b) Positive range indicates that positive steric potential is favorable for increase in the activity and hence more bulky substituent group is preferred in that region.
