Use of self-organizing maps and molecular descriptors to predict the cytotoxic activity of sesquiterpene lactones

Some sesquiterpene lactones (SLs) are the active compounds of a great number of traditionally medicinal plants from the Asteraceae family and possess considerable cytotoxic activity. Several studies in vitro have shown the inhibitory activity against cells derived from human carcinoma of the nasopharynx (KB). Chemical studies showed that the cytotoxic activity is due to the reaction of alpha,beta-unsaturated carbonyl structures of the SLs with thiols, such as cysteine. These studies support the view that SLs inhibit tumour growth by selective alkylation of growth-regulatory biological macromolecules, such as key enzymes, which control cell division, thereby inhibiting a variety of cellular functions, which directs the cells into apoptosis. In this study we investigated a set of 55 different sesquiterpene lactones, represented by 5 skeletons (22 germacranolides, 6 elemanolides, 2 eudesmanolides, 16 guaianolides and nor-derivatives and 9 pseudoguaianolides), in respect to their cytotoxic properties. The experimental results and 3D molecular descriptors were submitted to Kohonen self-organizing map (SOM) to classify (training set) and predict (test set) the cytotoxic activity. From the obtained results, it was concluded that only the geometrical descriptors showed satisfactory values. The Kohonen map obtained after training set using 25 geometrical descriptors shows a very significant match, mainly among the inactive compounds (similar to 84%). Analyzing both groups, the percentage seen is high (83%). The test set shows the highest match, where 89% of the substances had their cytotoxic activity correctly predicted. From these results, important properties for the inhibition potency are discussed for the whole dataset and for subsets of the different structural skeletons. (C) 2008 Elsevier Masson SAS. All rights reserved.

Machine learning and small robot navigation

Developing successful navigation and mapping strategies is an essential part of autonomous robot research. However, hardware limitations often make for inaccurate systems. This project serves to investigate efficient alternatives to mapping an environment, by first creating a mobile robot, and then applying machine learning to the robot and controlling systems to increase the robustness of the robot system. My mapping system consists of a semi-autonomous robot drone in communication with a stationary Linux computer system. There are learning systems running on both the robot and the more powerful Linux system. The first stage of this project was devoted to designing and building an inexpensive robot. Utilizing my prior experience from independent studies in robotics, I designed a small mobile robot that was well suited for simple navigation and mapping research. When the major components of the robot base were designed, I began to implement my design. This involved physically constructing the base of the robot, as well as researching and acquiring components such as sensors. Implementing the more complex sensors became a time-consuming task, involving much research and assistance from a variety of sources. A concurrent stage of the project involved researching and experimenting with different types of machine learning systems. I finally settled on using neural networks as the machine learning system to incorporate into my project. Neural nets can be thought of as a structure of interconnected nodes, through which information filters. The type of neural net that I chose to use is a type that requires a known set of data that serves to train the net to produce the desired output. Neural nets are particularly well suited for use with robotic systems as they can handle cases that lie at the extreme edges of the training set, such as may be produced by "noisy" sensor data. Through experimenting with available neural net code, I became familiar with the code and its function, and modified it to be more generic and reusable for multiple applications of neural nets.