Mohit M Jain,Nirmala Kumari,Geeta Rai
Mohit M Jain
Calcitonin gene-related peptide (CGRP) is involved in triggering migraine. Many strategies for antimigraine drug designing have been employed using various CGRP antagonist/ligands but most of them have failed due to their inability to reach...
In silico prediction of anti-malarial hit molecules based on machine learning methods [0.03%]
基于机器学习方法的抗疟药物筛选的in silico研究
Madhulata Kumari,Subhash Chandra
Madhulata Kumari
Machine learning techniques have been widely used in drug discovery and development in the areas of cheminformatics. Aspartyl aminopeptidase (M18AAP) of Plasmodium falciparum is crucial for survival of malaria parasite. We have created pred...
Natural flavonoid derivatives as oral human epidermoid carcinoma cell inhibitors [0.03%]
天然黄酮衍生物作为口腔人类表皮样癌细胞抑制剂
Shravan Kumar Gunda,Sofia Florence Kongaleti,Mahmood Shaik
Shravan Kumar Gunda
Natural flavonoid derivatives against cancer for selective KB cell lines (oral human epidermoid carcinoma) are analysed to determine the relationship between biological activities and structural properties of these molecules. Molecular alig...
Binding mode analysis of anti-influenza drugs in H1N1 (2009) and H5N1 influenza A virus and designing of potential H1N1 inhibitors [0.03%]
分析抗流感药物与H1N1（2009）和H5N1流感病毒结合模式并设计潜在的H1N1抑制剂
Kh Dhanachandra Singh,Palani Kirubakaran,Selvaraman Nagamani et al.
Kh Dhanachandra Singh et al.
The main goal of this study is to understand the molecular-level interactions of neuraminidase inhibitor. The molecular docking, molecular dynamics and binding energy calculation analyses were carried out and the results revealed that the 1...
The oncogenic and prognostic potential of eight microRNAs identified by a synergetic regulatory network approach in lung cancer [0.03%]
基于协同调控网络的八种microRNA在肺癌中的致癌及预后潜能分析
Ramkrishna Mitra,Zhongming Zhao
Ramkrishna Mitra
Transcription factors (TFs) and microRNAs (miRNAs), the two main gene regulators in the biological system, control the gene expression at the transcriptional and post-transcriptional level, respectively. However, little is known regarding w...
Exploring systems affected by the heat shock response in Plasmodium falciparum via protein association networks [0.03%]
通过蛋白质关联网络探索受热休克反应影响的恶性疟原虫系统
Timothy G Lilburn,Hong Cai,Jianying Gu et al.
Timothy G Lilburn et al.
The heat shock response is a general mechanism by which organisms deal with physical insults such as sudden changes in temperature, osmotic and oxidative stresses, and exposure to toxic substances. Plasmodium falciparum is exposed to drasti...
Efficient fast heuristic algorithms for minimum error correction haplotyping from SNP fragments [0.03%]
一种从SNP片段进行最小错误校正单倍型分析的高效启发式算法研究
Maryam Pourkamali Anaraki,Mehdi Sadeghi
Maryam Pourkamali Anaraki
Availability of complete human genome is a crucial factor for genetic studies to explore possible association between the genome and complex diseases. Haplotype, as a set of single nucleotide polymorphisms (SNPs) on a single chromosome, is ...
Vo Hong Thanh,Roberto Zunino
Vo Hong Thanh
Stochastic modelling and simulation is a well-known approach for predicting the behaviour of biochemical systems. Its main applications lie in those systems wherein the inherently random fluctuations of some species are significant, as ofte...
Detour matrix-based adjacent path eccentric distance sum indices for (Q)SAR/QSPR. Part II: application in development of models for COX-2 inhibitory activity of indomethacin derivatives [0.03%]
基于绕行矩阵的邻接路径偏心距离和指数系列用于定量构效关系/定量结构性质关系（QSAR/QSPR）研究。第II部分：应用于吲哚美辛衍生物的环氧化酶-2抑制活性模型的发展
Monika Singh,Harish Dureja,A K Madan
Monika Singh
In present study, adjacent path eccentric distance sum indices proposed in Part-I of the manuscript were successfully utilised for the development of models for cycloxygenase-2 (COX-2) inhibitory activity. Values of diverse molecular descri...
Detour matrix-based adjacent path eccentric distance sum indices for QSAR/QSPR. Part I: development and evaluation [0.03%]
基于绕行矩阵的邻近路径离心距和指数及其在药物设计中的应用(I)：发展与评价
Monika Singh,P V Bharatam,A K Madan
Monika Singh
In the present study, three detour matrix-based topological indices (TIs) termed as adjacent path eccentric distance sum indices 1-3 (denoted by (A)ξ(1)(PDS), (A)ξ(2)(PDS) and (A)ξ(3)(PDS)) as well as their topochemical versions (denoted...