Taya A Collyer
The eye of the beholder: how do public health researchers interpret regression coefficients? A qualitative study
BMC public health
conceptionally new 3d molecular descriptor type methodology deduced simple statistical thermodynamic reasoning based free energy change encountered transformation conformational ensemble ligand active conformation performance descriptor first tested 37 endomorphin analogues muopiate activity method resulted predictive 3dqsar models active conformation also predicted generally methodology combined traditional 3dqsar techniques 33dqsar manner feature tested series 38 pgf2alphaprostaglandin analogues antinidatory activity extent molecular flexibility explains variation biological activity estimated active conformation predicted novel descriptors combination gridbased somfa descriptors resulted 33dqsar models good levels predictivity leading approach separation effect molecular interaction field active conformation effect conformational free energy loss