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81.
82.
83.
Three-dimensional models, or pharmacophores, describing Euclidean constraints on the location on small molecules of functional
groups (like hydrophobic groups, hydrogen acceptors and donors, etc.), are often used in drug design to describe the medicinal
activity of potential drugs (or ‘ligands’). This medicinal activity is produced by interaction of the functional groups on
the ligand with a binding site on a target protein. In identifying structure-activity relations of this kind there are three
principal issues: (1) It is often difficult to “align” the ligands in order to identify common structural properties that
may be responsible for activity; (2) Ligands in solution can adopt different shapes (or `conformations’) arising from torsional
rotations about bonds. The 3-D molecular substructure is typically sought on one or more low-energy conformers; and (3) Pharmacophore
models must, ideally, predict medicinal activity on some quantitative scale. It has been shown that the logical representation
adopted by Inductive Logic Programming (ILP) naturally resolves many of the difficulties associated with the alignment and
multi-conformation issues. However, the predictions of models constructed by ILP have hitherto only been nominal, predicting
medicinal activity to be present or absent. In this paper, we investigate the construction of two kinds of quantitative pharmacophoric
models with ILP: (a) Models that predict the probability that a ligand is “active”; and (b) Models that predict the actual
medicinal activity of a ligand. Quantitative predictions are obtained by the utilising the following statistical procedures
as background knowledge: logistic regression and naive Bayes, for probability prediction; linear and kernel regression, for
activity prediction. The multi-conformation issue and, more generally, the relational representation used by ILP results in
some special difficulties in the use of any statistical procedure. We present the principal issues and some solutions. Specifically,
using data on the inhibition of the protease Thermolysin, we demonstrate that it is possible for an ILP program to construct
good quantitative structure-activity models. We also comment on the relationship of this work to other recent developments
in statistical relational learning.
Editors: Tamás Horváth and Akihiro Yamamoto 相似文献
84.
85.
The estimation of the link capacity and its available bandwidth in an end-to-end path is crucial for network management, admission
control and flow control for adaptive applications. This paper introduces an estimation mechanism able to accurately estimate
the available bandwidth of all links in an end-to-end path, through its capacity and cross-traffic estimation. The estimation
procedures resort to the dispersions of packet pairs and trains using the concepts of ICMP Timestamp and Traceroute that,
efficiently used together, enable the measurement of the dispersions in all links in the path. These mechanisms were evaluated
through simulation experiments, where we analyzed the influence of the several network parameters on each estimation mechanism.
The results show that these estimation methods are able to accurately estimate both the capacity and the cross-traffic of
all links in a path with moderate length and with low overhead. 相似文献
86.
机械力化学作用对低介硅灰石瓷料的相变和相组成的影响 总被引:1,自引:0,他引:1
采用X射线衍射仪(XRD)、差热分析(DTA)手段详细研究了由氧化物粉末制备硅灰石陶瓷时,机械力化学作用及后续热处理对硅灰石陶瓷相组成和相变过程的影响,分析了机械力化学在球磨过程中的作用机理主要是细化晶粒、使晶格畸变、晶格缺陷增多、非晶化和诱导低温化学反应。结果表明:高能球磨中的机械力化学作用能够有效地降低硅灰石陶瓷的烧成温度(11160~11220℃)。探明了经高能球磨的样品在烧成过程中的晶相转变规律。瓷料最终的晶相为单一的-硅灰石(高温变体)。 相似文献
87.
含缺陷压力管道经缺陷评定合乎使用后,其疲劳寿命的估计具有重要的工程意义。将整个含缺陷压力管道作为一个整体,分析了含缺陷压力管道的疲劳裂纹扩展特点,提出了相应的含缺陷压力管道疲劳寿命的计算过程,并在基于可靠性评价的基础上,给出了核压力管道的可接受失效概率,最终得到了含缺陷核压力管道疲劳寿命预测方法。 相似文献
88.
89.
滑坡相似材料试验结果优化分析研究 总被引:2,自引:0,他引:2
在运用模糊综合评判确定的滑坡相似材料试验配合比隶属度基础上,利用方差分析确定各因素的数学优化区间,结合变量有上下界的改进单纯形法,获得技术,经济上的最佳配合比,克服了统计优化理论不能在连续区间寻优的缺点,这对从事滑坡相似材料试验研究具有一定的实际意义。 相似文献
90.