Original articles in indexed journals - PharmacoInformatics

Ortiz AR, Pastor M, Palomer A, Cruciani G, Gago F, Wade RC. Reliability of Comparative Molecular Field Analysis Models: Effects of Data Scaling and Variable Selection Using a Set of Human Synovial Fluid Phospholipase A2 Inhibitors. J Med Chem 1997; 40: 1136-48.

1997

Original articles in indexed journals - PharmacoInformatics

Pastor M, Cruciani G, Clementi S. Smart Region Definition: A New Way To Improve the Predictive Ability and Interpretability of Three-Dimensional Quantitative Structure-Activity Relationships. J Med Chem 1997; 40: 1455-64.

1997

Original articles in indexed journals - PharmacoInformatics

Clementi M, Clementi S, Cruciani G, Pastor M, Davis AM, Flower DR. Robust Multivariate Statistics and the Prediction of Protein Secondary Structure Content. Protein Eng 1997; 10: 474-9.

1997

Original articles in indexed journals - PharmacoInformatics

Pastor J, Siro JG, García Navio JL, Vaquero J, Alvarez-Builla J, Gago F, De Pascual-Teresa B, Pastor M, Melia Redrigo M. Azino-fused Benzimidazolium Salts as DNA Intercalaing Agents. J Org Chem 1997; 62: 5476-83.

1997

Original articles in indexed journals - PharmacoInformatics

Pastor M, Cruciani G, Watson KA. A Strategy for the Incorporation of Water Molecules Present in a Ligand-Binding Site into a 3D-QSAR Analysis. J Med Chem 1997; 40: 4089-102.

1997

Original articles in indexed journals - PharmacoInformatics

Pastor M, Pérez C, Gago F. Simulation of Alternative Binding Models in a Structure-Based QSAR Study of HIV-1 Protease Inhibitors. J Mol Graph Model 1997;15: 364-71

1997

Original articles in indexed journals - Structural Bioinformatics

Filizola M, Centeno NB, Perez JJ. Computational study of the conformational domains of peptide T. J Pept Sci 1997; 3: 85-92.

1997

Original articles in indexed journals - Structural Bioinformatics

Canto J, Perez JA, Centeno NB, Haro I, Perez JJ. Conformational study of the preferred conformations of the peptide sequence VP3 (110-121) of HAV by circular dichroism and molecular mechanics. Lett Pept Sci 1997; 4: 13-9.

1997

Original articles in indexed journals - Computational Biochemistry

Villà J, Truhlar DG. 3.Variational Transition State Theory without the Minimum-Energy Path. Theor Chem Acc 1997; 97: 317-23

1997

Original articles in indexed journals - Computational Biochemistry

Villà J, González-Lafont A, Lluch JM, Corchado JC, Espinosa-García J. Understanding the activation energy trends for the C2H4+OH -> C2H4OH reaction by using Canonical Variational Transition State Theory. J Chem Phys 1997; 107: 7266-74.

1997