Modeling the interactions between alpha(1)-adrenergic receptors and their antagonists [0.03%]
α1肾上腺素受体及其拮抗剂相互作用的模型研究
Lupei Du,Minyong Li
Lupei Du
As crucial members of the G-protein coupled receptor (GPCR) superfamily, alpha (1)-adrenergic receptors (alpha(1)-ARs) are recognized to intervene the actions of endogenous catecholamines such as norepinephrine and epinephrine. So far three...
Conformational flexibility in designing peptides for immunology: the molecular dynamics approach [0.03%]
分子动力学在免疫学肽设计中的构象灵活性研究
Athanassios Stavrakoudis
Athanassios Stavrakoudis
Computational modeling techniques and computer simulations have become a routine in biological sciences and have gained great attention from researchers. Molecular dynamics simulation is a valuable tool towards an understanding of the compl...
Justin A Caravella,Deping Wang,Scott M Glaser et al.
Justin A Caravella et al.
Monoclonal antibodies capable of recognizing antigens with high affinity and specificity represent a well established class of biological agents. Since the development of hybridoma technology in 1975, advances in recombinant DNA technologie...
Bioavailability through PepT1: the role of computer modelling in intelligent drug design [0.03%]
通过PepT1的生物利用度：计算机模拟在智能药物设计中的作用
David W Foley,Jeyaganesh Rajamanickam,Patrick D Bailey et al.
David W Foley et al.
In addition to being responsible for the majority of absorption of dietary nitrogen, the mammalian proton-coupled di- and tri-peptide transporter PepT1 is also recognised as a major route of drug delivery for several important classes of co...
Advances in cheminformatics methodologies and infrastructure to support the data mining of large, heterogeneous chemical datasets [0.03%]
用于支持大数据挖掘的化学信息学方法和基础设施的发展
Rajarshi Guha,Kevin Gilbert,Geoffrey Fox et al.
Rajarshi Guha et al.
In recent years, there has been an explosion in the availability of publicly accessible chemical information, including chemical structures of small molecules, structure-derived properties and associated biological activities in a variety o...
Pharmacophore based drug design approach as a practical process in drug discovery [0.03%]
基于药效团的药物设计在新药研发中的一种实用过程
Qingzhi Gao,Lulu Yang,Yongqiang Zhu
Qingzhi Gao
This review summarizes the background and updated progress of pharmacophore based drug design and provides the fundamental approach strategies on both structure based and ligand based pharmacophore approaches. The different programs and met...
Non-linear modeling and chemical interpretation with aid of support vector machine and regression [0.03%]
支持向量机与回归在非线性建模及化学解释中的应用
Kiyoshi Hasegawa,Kimito Funatsu
Kiyoshi Hasegawa
In quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR), there is a considerable interest in support vector machine (SVM) and support vector regression (SVR) for data modeling. SVM and ...
Computational approaches for the discovery of cysteine protease inhibitors against malaria and SARS [0.03%]
计算发现抗疟药和抗SARS半胱氨酸蛋白酶抑制剂的方法研究
Falgun Shah,Prasenjit Mukherjee,Prashant Desai et al.
Falgun Shah et al.
Cysteine proteases are implicated in a variety of human physiological processes and also form an essential component of the life cycle of a number of pathogenic protozoa and viruses. The present review highlights the drug design approaches ...
PET and SPECT Imaging of Tumor Biology: New Approaches towards Oncology Drug Discovery and Development [0.03%]
肿瘤生物学的正电子发射断层扫描和单光子发射计算机断层扫描成像：通向癌症药物发现与开发的新途径
Marcian E Van Dort,Alnawaz Rehemtulla,Brian D Ross
Marcian E Van Dort
Spiraling drug developmental costs and lengthy time-to-market introduction are two critical challenges facing the pharmaceutical industry. The clinical trials success rate for oncology drugs is reported to be 5% as compared to other therape...
Novel Algorithms for the Identification of Biologically Informative Chemical Diversity Metrics [0.03%]
新颖的用于鉴定生物相关信息化学多样性指标的算法
Bhargav Theertham,Jenna L Wang,Jianwen Fang et al.
Bhargav Theertham et al.
Despite great advances in the efficiency of analytical and synthetic chemistry, time and available starting material still limit the number of unique compounds that can be practically synthesized and evaluated as prospective therapeutics. C...