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Discriminant and quantitative PLS analysis of competitive CYP2C9 inhibitors versus non-inhibitors using alignment independent GRIND descriptors
Afzelius, L.; Masimirembwa, C.M.; Karlén, A.; Andersson, T.B.; Zamora, I.
A validation study on the practical use of automated de novo design
Stahl, M.; Todorov, N.P.; James, T.; Mauser, H.; Boehm, H-J.; Dean, P.M.
De novo ligand design with explicit water molecules: an application to bacterial neuraminidase
Theoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiess
de Rienzo, F.; Grant, G.H.; Menziani, M.C.
A homology-based model of the human 5-HT2A receptor derived from an in silico activated G-protein coupled receptor
Chambers, J.J.; Nichols, D.E.
Maximum common subgraph isomorphism algorithms for the matching of chemical structures
Raymond, J.W.; Willett, P.
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