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Volume 1 / 1987 - Volume 26 / 2012
Formerly merged with Perspectives in Drug Discovery and Design (1993-2000)
343-360
Original Paper
Comparative residue interaction analysis (CoRIA): a 3D-QSAR approach to explore the binding contributions of active site residues with ligands
Prasanna A. Datar, Santosh A. Khedkar, Alpeshkumar K. Malde and Evans C. Coutinho
361-373
Original Research Paper
Representation of molecular structure using quantum topology with inductive logic programming in structure–activity relationships
Bård Buttingsrud, Einar Ryeng, Ross D. King and Bjørn K. Alsberg
375-383
Mechanism of enhanced conversion of 1,2,3-trichloropropane by mutant haloalkane dehalogenase revealed by molecular modeling
Pavel Banáš, Michal Otyepka, Petr Jeřábek, Martin Petřek and Jiří Damborský
385-394
Identification of target-specific bioisosteric fragments from ligand–protein crystallographic data
Elizabeth A. Kennewell, Peter Willett, Pierre Ducrot and Claude Luttmann
395-404
Molecular dynamics simulations on the inhibition of Cyclin-Dependent Kinases 2 and 5 in the presence of activators
Bing Zhang, Vincent B. C. Tan, Kian Meng Lim and Tong Earn Tay
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