Knowledge-Based Expert Systems for Toxicity and Metabolism Prediction: DEREK,StAR and METEOR

Abstract

It has long been recognised that the ability to predict the metabolic fate of a chemical substance and the potential toxicity of either the parent compound or its metabolites are important in novel drug design. The popularity of using computer models as an aid in this area has grown considerably in recent years.

LHASA Limited has been developing knowledge-based expert systems for toxicity and metabolism prediction in collaboration with industry and regulatory authorities. These systems, DEREK, StAR and METEOR, use rules to describe the relationship between chemical structure and either toxicity in the case of DEREK and StAR, or metabolic fate in the case of METEOR.

The rule refinement process for DEREK often involves assessing the predictions for a novel set of compounds and comparing them to their biological assay results as a measure of the system's performance. For example, 266 non-congeneric chemicals from the National Toxicology Program database have been processed through the DEREK mutagenicity knowledge base and the predictions compared to their Salmonella typhimurium mutagenicity data. Initially, 81 of 114 mutagens (71%) and 117 of 152 non-mutagens (77%) were correctly identified. Following further knowledge base development, the number of correctly identified mutagens has increased to 96 (84%). Further work on improving the predictive capabilities of DEREK, StAR and METEOR is in progress.     

上层大气中石质流星尾迹的紫外光谱模拟

利用Sparrow的粒子碰撞理论,计算了海拔100～90 km范围内的大气中的不同初始地心坐标速度的石质流星的有效温度;分别采取不同的成分配比,给出了速度72 km·s-1的石质流星尾迹主要成分的粒子数密度;应用大型光谱合成程序Cloudy模拟了上述流星尾迹的240～400 nm波段紫外辐射,给出了若干预期的强谱线的相对强度;经比较发现,有效温度5 680 K、蒸汽分压0.1 Pa的尾迹光谱比较接近观测结果。     

A new method of discovering new meteor showers from the IMO single-station video meteor database

It has been found that unknown meteor showers could be efficiently discovered from the single station video meteor database of the International Meteor Organization (IMO) by assuming the geocentric velocity and adjusting it within the dynamically permitted range. The mean geocentric velocities of new meteor showers can be obtained, as well as the coordinates of the radiants. The activity period and maximum time can also be obtained if there are sufficient shower meteors. All single station video meteor observations between February 13 and 17 (from 2000 to 2005) in IMO’s database are processed with this method. As a result, two new meteor showers, one near RA=245.10°, Dec=41.82° in Hercules and the other near RA=233.03°, Dec=17.04° in Serpenids, are discovered. Some dynamical characteristics of the new meteor showers are also determined. Considering the random nature on the selection of period in this work, it is expected that there are some more potential new meteor showers in IMO’s video database. Supported by the National Natural Science Foundation of China (Grant No. 10373004)     

An intermittently served discrete time queue with applications to meteor scatter communications

A discrete time single server queue with service interruptions is analyzed in the steady-state under general assumptions. The main motivation for the study is the performance evaluation of a communication protocol using ionized layers created by meteors. The analysis yields the joint distribution of the queue size and the remaining duration of the current operative or inoperative period. The solution takes a particularly simple form in the case where the operative periods have a rational generating function.On short-term visits to the University of Newcastle upon Tyne and AT&T Bell Laboratories.Work done while the author was visiting the AT&T Bell Laboratories.