Current Computer - Aided Drug Design - Volume 6, Issue 2, 2010

An investigation of cell-penetrating peptides (CPPs) by using combination of Artificial Neural Networks (ANN) and Principle Component Analysis (PCA) revealed that the penetration capability (penetrating/non-penetrating) of 101 examined peptides can be predicted with accuracy of 80%-100%. The inputs of the ANN are the main characteristics classifying the penetration. These molecular characteristics (descriptors) Read More

Chemical compound libraries are the basic database for virtual (in silico) drug screening, and the number of entries has reached 20 million. Many drug-like compound libraries for virtual drug screening have been developed and released. In this review, the process of constructing a database for virtual screening is reviewed, and several popular databases are introduced. Several kinds of focused libraries have been developed. Read More

Multivariate statistical methods are commonly used in the analysis of quantitative structure-activity/property relationships (QSAR and QSPR, respectively). The partial least squares (PLS) method is of particular interest because it can analyze data containing numerous X variables with strongly collinear and noisy characteristics and can simultaneously model several response variables Y. Furthermore, it can provide us wi Read More

Monoclonal antibodies capable of recognizing antigens with high affinity and specificity represent a wellestablished class of biological agents. Since the development of hybridoma technology in 1975, advances in recombinant DNA technologies and computational and biophysical methods have allowed us to develop a better understanding of the relationships between antibody sequence, structure, and function. These advances Read More

Design of novel H5N1 inhibitors is currently a research topic of vital importance owing to both a recent pandemic threat by the worldwide spread of H5N1 avian influenza and the high resistance of H5N1 virus to the most widely used commercial drug, oseltamivir-OTV (Tamiflu). There has been much progress in this field recently. This review covers recent work on bioinformatics studies, structure based design, computer modelin Read More