Modeling worldwide highway networks

This Letter addresses the problem of modeling the highway systems of different countries by using complex networks formalism. More specifically, we compare two traditional geographical models with a modified geometrical network model where paths, rather than edges, are incorporated at each step between the origin and the destination vertices. Optimal configurations of parameters are obtained for each model and used for the comparison. The highway networks of Australia, Brazil, India, and Romania are considered and shown to be properly modeled by the modified geographical model. (C) 2009 Elsevier B.V. All rights reserved.

Modeling connectivity in terms of network activity

A new complex network model is proposed which is founded on growth, with new connections being established proportionally to the current dynamical activity of each node, which can be understood as a generalization of the Barabasi-Albert static model. By using several topological measurements, as well as optimal multivariate methods (canonical analysis and maximum likelihood decision), we show that this new model provides, among several other theoretical kinds of networks including Watts-Strogatz small-world networks, the greatest compatibility with three real-world cortical networks.

Fragment-Based QSAR and Molecular Modeling Studies on a Series of Discodermolide Analogs as Microtubule-Stabilizing Anticancer Agents

Inhibition of microtubule function is an attractive rational approach to anticancer therapy. Although taxanes are the most prominent among the microtubule-stabilizers, their clinical toxicity, poor pharmacokinetic properties, and resistance have stimulated the search for new antitumor agents having the same mechanism of action. Discodermolide is an example of nontaxane natural product that has the same mechanism of action, demonstrating superior antitumor efficacy and therapeutic index. The extraordinary chemical and biological properties have qualified discodermolide as a lead structure for the design of novel anticancer agents with optimized therapeutic properties. In the present work, we have employed a specialized fragment-based method to develop robust quantitative structure - activity relationship models for a series of synthetic discodermolide analogs. The generated molecular recognition patterns were combined with three-dimensional molecular modeling studies as a fundamental step on the path to understanding the molecular basis of drug-receptor interactions within this important series of potent antitumoral agents.