CATALYST and COMFA, two software packages for 3D QSAR studies, were associated to correlate thethree-dimensional structures of 75 serotonin 5-HT3 ligands to their biological affinities. The conformationalanalysis and the influence of chemical function-based alignments (the basis of this association) on finalresults are discussed in this publication. These two analyses allow for precisely quantitating the weights ofsignificant chemical groups or functions on the biological affinities.
