QSAR using 2D descriptors and TRIPOS' SIMCA.
The combination of 2-dimensional descriptors and classification analysis has seen limited use within drug design either due to the general nature of the descriptors used or by the drive to use only 3D information. We present the use of SIMCA as implemented by TRIPOS in conjunction with our in-house 2D topological descriptors as a means of giving chemically significant analyses without the need for an alignment step. The TRIPOS method was applied to two published data sets, an in-house data set and two artificial data sets. The results showed that the structural features deemed to be necessary for the desired activity were identified. These experiments also highlighted the significant differences between the TRIPOS and literature versions of SIMCA. The potential uses of the SIMCA/2D technique seem limitless as any activity can be categorised.
Hunt
P A
PA
NRC Terlings Park, Harlow, Essex, U.K. Peter_Hunt@Merck.com
D003198:Computer Simulation; D015195:Drug Design; D008958:Models, Molecular; D013329:Structure-Activity Relationship