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P C Jurs T R Stouch M Czerwinski J N Narvaez 《Journal of chemical information and computer sciences》1985,25(3):296-308
Computer-assisted methods can be used to investigate the relationships between the molecular structures of compounds and their biological activity. A number of approaches have been reported in the literature, including correlations of activity with substituent constants, conformational analysis and display, quantum mechanical methods, and methods relying on discriminant development and pattern-recognition techniques. Application areas for this technology include drug design, agricultural chemical design, and studies of chemical toxicity and genetic toxicity (mutagenic or carcinogenic potential). These structure-activity methods are introduced, and citations are given. Several current structure-activity relationship (SAR) studies using pattern recognition are presented as examples of typical projects that are feasible with this approach. These include the investigation of a set of 122 antiinflammatory steroids, a study of 153 retinoids for cancer prevention, and a study of chemicals that have been tested in a sister chromatid exchange mutagen screen. 相似文献
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Stouch TR 《Journal of computer-aided molecular design》2012,26(1):125-134
The future of the advancement as well as the reputation of computer-aided drug design will be guided by a more thorough understanding
of the domain of applicability of our methods and the errors and confidence intervals of their results. The implications of
error in current force fields applied to drug design are given are given as an example. Even as our science advances and our
hardware become increasingly more capable, our software will be perhaps the most important aspect in this realization. Some
recommendations for the future are provided. Education of users is essential for proper use and interpretation of computational
results in the future. 相似文献
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