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127 Newest Publications in combinatorial chemistry
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Ligand-Peroxidase Conjugates for Quantification of Receptor-Mediated Transport into Cells
27-03-2013 | Chen, Jie; Vieira, Amandio, Combinatorial Chemistry, 2013
Abstract: Receptor-mediated cellular uptake of physiological regulators such as nutritional and hormonal factors represents a transport event with important consequences for cell differentiation, death, or proliferation. Although internalization pathways are important points of ...
Probing a Chemical Space for Fragmental Topology-Activity Landscapes (FRAGTAL): Application for Diketo Acid and Catechol HIV Integrase Inhibitor Offspring Fragments
27-03-2013 | Bak, Andrzej; Magdziarz, Tomasz; Kurczyk, Agata; Serafin, Katarzyna; Polanski, Jaroslaw, Combinatorial Chemistry, 2013
Abstract: Fragmental topology-activity landscapes (FRAGTAL), a new concept for encoding molecular descriptors for fragonomics into the framework of the molecular database records is presented in this paper. Thus, a structural repository containing biological activity data was searched ...
The Effect of Leverage and/or Influential on Structure-Activity Relationships
27-03-2013 | D Bolboaca, Sorana; Jantschi, Lorentz, Combinatorial Chemistry, 2013
Abstract: In the spirit of reporting valid and reliable Quantitative Structure-Activity Relationship (QSAR) models, the aim of our research was to assess how the leverage (analysis with Hat matrix, hi) and the influential (analysis with Cook's distance, Di) of QSAR models may reflect ...
3D QSAR and Docking Study of Gliptin Derivatives as DPP-IV Inhibitors
27-03-2013 | Agrawal, Ritesh; Jain, Pratima; Dikshit, Subodh N.; Bahare, Radhe S.h.y.a.m., Combinatorial Chemistry, 2013
Abstract: The article describes the development of a robust pharmacophore model and the investigation of structure activity relationship analysis of 46 xanthine derivatives reported for DPP-IV inhibition using PHASE module of Schrodinger software. The present works also encompasses ...
Rapid Characterization of a Novel Taspine Derivative-HMQ1611 Binding to EGFR by a Cell Membrane Chromatography Method
27-03-2013 | Du, Hui; Lv, Nan; Wang, Sicen; He, Langchong, Combinatorial Chemistry, 2013
Abstract: A new high-expression endothelial growth factor receptor (EGFR) cell membrane chromatography (CMC) method was applied to recognize the ligands acting on EGFR specifically, and investigate the affinity of gefitinib/HMQ1611 to EGFR. In the self and direct competitive assay, ...
Imidazoline-1 Receptor Ligands as Apoptotic Agents: Pharmacophore Modeling and Virtual Docking Study
27-03-2013 | Nikolic, Katarina; Veljkovic, Nevena; Gemovic, Branislava; Srdic-Rajic, Tatjana; Agbaba, Danica, Combinatorial Chemistry, 2013
Abstract: The group of imidazoline-1 receptors (I1-IR) agonists encompasses drugs are currently used in treatment of high blood pressure and hyperglycemia. The I1-IR protein structures have not been determined yet, but Nischarin protein that binds numerous imidazoline ligands inducing ...
Computational Modelling of the Volatile Hydride Fragmentation in a Dielectric Barrier Discharge Atomizer
27-02-2013 | S Abdul-Majeed, Wameath; B Zimmerman, William, Combinatorial Chemistry, 2013
Abstract: In this study, we present a model whereby a fragmentation of arsenic hydride in a rectangular dielectric barrier discharge (DBD) atomizer is investigated. The aim is to elucidate the distribution of the intermediates species and generated free analyte atoms along atomizer ...
An Overview of Computational Life Science Databases Exchange Formats of Relevance to Chemical Biology Research
27-02-2013 | Smalter Hall, Aaron; Shan, Yunfeng; Lushington, Gerald; Visvanathan, Mahesh, Combinatorial Chemistry, 2013
Abstract: Databases and exchange formats describing biological entities such as chemicals and proteins, along with their relationships, are a critical component of research in life sciences disciplines, including chemical biology wherein small information about small molecule ...
QSAR: An In Silico Approach for Predicting the Partitioning of Pesticides into Breast Milk
27-02-2013 | Agatonovic-Kustrin, Suezana; W Morton, David; Celebic, D., Combinatorial Chemistry, 2013
Abstract: The aim of this study was to develop an in silico Quantitative Structure Activity Relationship (QSAR) model capable of predicting partitioning of pesticides into breast milk from their respective chemical structures. A large data set of 190 diverse compounds, including drugs ...
New Informatics and Automated Infrastructure to Accelerate New Leads Discovery by High Throughput Screening (HTS)
27-02-2013 | S Donover, Preston; Yohn, Marlin; Sim, Matthew; Wright, Andrew; Gowda, Sandesh; Allee, Chip; R Schabdach, Amanda; Re ..., Combinatorial Chemistry, 2013
Abstract: The Lankenau Institute for Medical Research Chemical Genomics Center, Inc. has developed a new (patents issued and pending) Nanotube Automated Repository System (NARS) for dynamic storage of millions of `single-shot' samples stored in a new monolithic microtiter-storage tube ...
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