By the use of ordering-tree and connectivity matrix,a new algorithm to code non-circlemolecules, called connectivity matrix polynomal (CMP) algorithm, is developed. The algorithmcan not only differentiate asymmetrical...By the use of ordering-tree and connectivity matrix,a new algorithm to code non-circlemolecules, called connectivity matrix polynomal (CMP) algorithm, is developed. The algorithmcan not only differentiate asymmetrical atoms. but also make the two-direction mapping betweencodes and non-circle molecular strnctures. That is, from the molecular structure, a nmque codecan be obtained, and from the nmque code, the specific molecular structure can be展开更多
采用气相色谱法,以二氯二苯三氯乙烷(DDT)为参考化合物,测定了6个多溴联苯(PBB s)在不同温度条件下的蒸气压,然后使用S lide数理统计软件、以最小二乘法回归计算出A n to ine方程的A,B,C参数,从而建立了6个PBB s的蒸气压与温度的关联式...采用气相色谱法,以二氯二苯三氯乙烷(DDT)为参考化合物,测定了6个多溴联苯(PBB s)在不同温度条件下的蒸气压,然后使用S lide数理统计软件、以最小二乘法回归计算出A n to ine方程的A,B,C参数,从而建立了6个PBB s的蒸气压与温度的关联式。初步探讨了分子连接性指数与蒸气压的相关性,结果发现一阶拓扑指数与蒸气压表现出很好的线性关系,两者的相关系数的平方大于0.99,标准偏差小于0.08。展开更多
文摘By the use of ordering-tree and connectivity matrix,a new algorithm to code non-circlemolecules, called connectivity matrix polynomal (CMP) algorithm, is developed. The algorithmcan not only differentiate asymmetrical atoms. but also make the two-direction mapping betweencodes and non-circle molecular strnctures. That is, from the molecular structure, a nmque codecan be obtained, and from the nmque code, the specific molecular structure can be
文摘组蛋白去乙酰化酶抑制剂(histone deacetylase inhibitor,HDACi)是近年来治疗癌症的重要靶向药物,其中羟氨酸类,苯甲酰胺类多种药物已进入临床试验阶段,但对于亲电酮类HDACi还有待于进一步研究,本研究应用比较分子力场分析法(comparative molecular field analysis,CoMFA),比较分子相似性指数法(compara-tive similarity indices analysis,CoMSIA)对29个亲电酮类HDAC抑制剂分子进行了定量构效关系分析,CoMFA模型的q2=0.668,r2=0.999;CoMSIA模型的q2=0.686,r2=0.995,所建模型预测能力较好。分子对接(sur-flex-dock)研究也进一步揭示出抑制剂分子与蛋白酶的作用模式,结合其作用模式比较合理地探讨了这类抑制剂的活性原因,为设计新型高效的亲电酮类HDACi提供了理论依据。
文摘采用气相色谱法,以二氯二苯三氯乙烷(DDT)为参考化合物,测定了6个多溴联苯(PBB s)在不同温度条件下的蒸气压,然后使用S lide数理统计软件、以最小二乘法回归计算出A n to ine方程的A,B,C参数,从而建立了6个PBB s的蒸气压与温度的关联式。初步探讨了分子连接性指数与蒸气压的相关性,结果发现一阶拓扑指数与蒸气压表现出很好的线性关系,两者的相关系数的平方大于0.99,标准偏差小于0.08。
