Discriminant and quantitative PLS analysis of competitive CYP2C9 inhibitors versus non-inhibitors using alignment independent GRIND descriptors Lovisa AfzeliusCollen M. MasimirembwaIsmael Zamora OriginalPaper Pages: 443 - 458
A validation study on the practical use of automated de novo design Martin StahlNikolay P. TodorovPhilip M. Dean OriginalPaper Pages: 459 - 478
De novo ligand design with explicit water molecules: an application to bacterial neuraminidase Ricardo L. Mancera OriginalPaper Pages: 479 - 499
Theoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiess F. De RienzoG.H. GrantM.C. Menziani OriginalPaper Pages: 501 - 509
A homology-based model of the human 5-HT2A receptor derived from an in silico activated G-protein coupled receptor James J. ChambersDavid E. Nichols OriginalPaper Pages: 511 - 520
Maximum common subgraph isomorphism algorithms for the matching of chemical structures John W. RaymondPeter Willett OriginalPaper Pages: 521 - 533