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丁香实验推荐阅读
A Scalable Approach to Combinatorial Library Design

In this chapter, we describe an algorithm for the design of lead-generation libraries required in combinatorial drug discovery. This algorithm addresses simultaneously the two key criteria of diversity and representativeness of compounds in the resulting library and is computa ...

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Molecular Library Design Using Multi-Objective Optimization Methods

Advancements in combinatorial chemistry and high-throughput screening technology have enabled the synthesis and screening of large molecular libraries for the purposes of drug discovery. Contrary to initial expectations, the increase in screening library size, typically c ...

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Chemoinformatics and Library Design

This chapter provides a brief overview of chemoinformatics and its applications to chemical library design. It is meant to be a quick starter and to serve as an invitation to readers for more in-depth exploration of the field. The topics covered in this chapter are chemical representation, chemi ...

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Historical Overview of Chemical Library Design

High-throughput chemistry (HTC) is approaching its 20-year anniversary. Since 1992, some 5,000 chemical libraries, prepared for the purpose of biological intestigation and drug discovery, have been published in the scientific literature. This review highlights the key events in t ...

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The Design, Annotation, and Application of a Kinase-Targeted Library

We present here a workflow for designing a kinase-targeted library (KTL) with the goal of capturing known kinase inhibitor chemical space. We validated our design retrospectively using recent, high-throughput screening data and found significant enrichment of kinase inhibitor h ...

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PGVL Hub: An Integrated Desktop Tool for Medicinal Chemists to Streamline Design and Synthesis of Chemical Libraries and Singleton Compounds

PGVL Hub is an integrated molecular design desktop tool that has been developed and globally deployed throughout Pfizer discovery research units to streamline the design and synthesis of combinatorial libraries and singleton compounds. This tool supports various workflows for d ...

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Design of Targeted Libraries Against the Human Chk1 Kinase Using PGVL Hub

PGVL Hub is a Pfizer internal desktop tool for chemical library and singleton design. In this chapter, we give a short introduction to PGVL Hub, the core workflow it supports, and the rich design capabilities it provides. By re-creating two legacy targeted libraries against the human checkpoint k ...

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GLARE: A Tool for Product-Oriented Design of Combinatorial Libraries

Combinatorial chemistry with two or more diversity points often leads to an immense number of theoretical products. It is sensible to select the reagents based on the desired properties of the products in the hope of maximizing the usefulness of the synthesized molecules. The presented tool e ...

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CLEVER: A General Design Tool for Combinatorial Libraries

CLEVER is a computational tool designed to support the creation, manipulation, enumeration, and visualization of combinatorial libraries. The system also provides a summary of the diversity, coverage, and distribution of selected compound collections. When deployed in conjun ...

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Effect of Carbon Nanotubes on HepG2 Adhesion and Spreading

There are several in vitro cell models for studying the interactions of carbon nanotubes (CNTs) with biological systems. This chapter provides a detailed protocol for studying the effects of CNTs on cell adhesion and spreading. The protocol is a combination of methods of electron microsco ...

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Carbon Nanotube-Based Neurochips

High-density carbon nanotube (CNT)-coated surfaces are highly neuro-adhesive. When shaped into regular arrays of isolated islands on a non-adhesive support substrate (such as a clean glass), CNTs can function as effective encoring sites for neurons and glia cells for in-vitro applica ...

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Carbon Nanotube Biosensors Based on Electrochemical Detection

The advantages of carbon nanotubes, such as high surface area, favorable electronic properties, and electrocatalytic effect, attracted considerable attention very recently for the construction of electrochemical biosensors. We describe here the construction and applic ...

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Enzymatic Detection Based on Carbon Nanotubes

We describe in this chapter the preparation of simple and cheap carbon nanotube-based biosensor for sensing of glucose. Such biosensor is based on coupling carbon nanotubes and glucose oxidase.

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Biosensors Based on Carbon Nanotube-Network Field-Effect Transistors

We describe in detail the different steps involved in the construction of a carbon nanotube field-effect transistor (CNTFET) based on a network of single-walled carbon nanotubes (SWCNTs), which can selectively detect human immunoglobulin G (HIgG). HIgG antibodies, which are strongly ...

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CarbohydrateLectin Interactions Assayed by SPR

Surface plasmon resonance is a valuable tool to determine the affinity between glycoconjugates and sugar-binding proteins such as plant and animal lectins. The main interest of using such an approach is that neither the lectins – which are proteins – nor their ligands – natural compounds such as ...

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Carbon Nanotube Biosensors with Aptamers as Molecular Recognition Elements

In this chapter, we discuss in detail the fabrication of carbon nanotube biosensors that use a single-walled carbon nanotube field-effect transistor (SWNT-FET) as a transducer, and aptamers as molecular recognition elements. We use a patterned growth technique to grow SWNTs on Si/SiO2 su ...

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Preparation of Lipid Membrane Surfaces for Molecular Interaction Studies by Surface Plasmon Resonance Biosensors

Surface plasmon resonance has become one of the most important techniques for studying bimolecular interactions. Most of the researchers are using it to study protein–protein interactions, but in recent years membrane model systems have also become available and this makes it possib ...

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DNA Sensors Based on Mixed Self-Assembled DNA/Alkanethiol Films

When designing DNA biosensors, the immobilization of specific DNA probes is one of the most essential parts. Unfortunately, many of the existing strategies (e.g., adsorption, complexation, and entrapment) can only be used on standard microscope slides, while for more tailored surfaces a ...

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Capture of Intact Liposomes on Biacore Sensor Chips for ProteinMembrane Interaction Studies

Qualitative and quantitative aspects of protein interactions with membranes may be studied by optical sensors. Biacore offers two dedicated chips for working with lipids and membranes: the L1 and HPA sensor chips. The L1 chip is the most frequently used in protein–membrane interaction st ...

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Surface Plasmon Resonance Spectroscopy in Determination of the Interactions Between Amyloid Proteins (A) and Lipid Membranes

Surface plasmon resonance (SPR) spectroscopy is emerging as a useful tool for determination of molecular interactions in real time. Studies on the molecular pathogenesis of amyloidoses have shown that the plasma membrane plays an important role in amyloidogenesis and cytotoxicity ...

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