Modelling the Interaction of Catecholamines with the α1A Adrenoceptor Towards a Ligand-induced Receptor Structure Gemma K. KinsellaIsabel RozasGraeme W. Watson OriginalPaper Pages: 357 - 367
3D-chiral Atom, Atom-type, and Total Non-stochastic and Stochastic Molecular Linear Indices and their Applications to Central Chirality Codification Yovani Marrero-PonceJuan A. Castillo-Garit OriginalPaper Pages: 369 - 383
Construction of 4D-QSAR Models for Use in the Design of Novel p38-MAPK Inhibitors Nelilma Correia RomeiroMagaly Girão AlbuquerqueAnton J. Hopfinger OriginalPaper Pages: 385 - 400
Hydrophobic Molecular Similarity from MST Fractional Contributions to the Octanol/water Partition Coefficient Jordi Muñoz-MuriedasSamantha PerspicaceF. Javier Luque OriginalPaper Pages: 401 - 419
Design of Ligand Binding to an Engineered Protein Cavity Using Virtual Screening and Thermal Up-shift Evaluation Claudia MachicadoJon López-LlanoJavier Sancho OriginalPaper Pages: 421 - 443
Virtual Computational Chemistry Laboratory – Design and Description Igor V. TetkoJohann GasteigerVolodymyr V. Prokopenko OriginalPaper Pages: 453 - 463