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Small-Molecule Library Screening by Docking with PyRx
Methods in molecular biology, 2014Virtual molecular screening is used to dock small-molecule libraries to a macromolecule in order to find lead compounds with desired biological function. This in silico method is well known for its application in computer-aided drug design. This chapter describes how to perform small-molecule virtual screening by docking with PyRx, which is open-source
Sargis, Dallakyan, Arthur J, Olson
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Cell-based high-content screening of small-molecule libraries
Current Opinion in Chemical Biology, 2007Advanced microscopy and the corresponding image analysis have been developed in recent years into a powerful tool for studying molecular and morphological events in cells and tissues. Cell-based high-content screening (HCS) is an upcoming methodology for the investigation of cellular processes and their alteration by multiple chemical or genetic ...
Korn, K., Krausz, E.
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Identification of CXCR3 receptor agonists in combinatorial small-molecule libraries
Biochemical and Biophysical Research Communications, 2006In a high-throughput screen of four million compounds from combinatorial libraries for small-molecule modulators of the chemokine receptor CXCR3, two classes of receptor agonists, based on tetrahydroisoquinoline and piperidinyl diazepanone templates, were identified.
Ilana L, Stroke +9 more
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Large-Scale Annotation of Small-Molecule Libraries Using Public Databases
Journal of Chemical Information and Modeling, 2007While many large publicly accessible databases provide excellent annotation for biological macromolecules, the same is not true for small chemical compounds. Commercial data sources also fail to encompass an annotation interface for large numbers of compounds and tend to be cost prohibitive to be widely available to biomedical researchers.
Yingyao, Zhou +6 more
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Structural Diversity of Small Molecule Libraries
Journal of Chemical Information and Computer Sciences, 2001A novel method for assessing structural diversity is presented. Maximum common subgraph identity is used as the measure of similarity between two chemical structures. A conditional probability treatment of similarity distributions for libraries of chemical structures is used to define diversity.
A M, Jørgensen, J T, Pedersen
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Strategies for Small Molecule Library Design
Current Pharmaceutical Design, 2014Compilation of an appropriate set of compounds is essential for the success of a small molecule screen. When very little is known about the target and when no or few ligands have been identified, the screening file is often made as diverse as possible. When structural information on the target or target family is available or ligands of the target are ...
David W, Sheppard +4 more
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Design, Synthesis, and Evaluation of Small-Molecule Libraries
Accounts of Chemical Research, 1996J. Ellman
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DNA-encoded library-enabled discovery of proximity-inducing small molecules
Nature Chemical Biology, 2023Small molecules that induce protein-protein associations represent powerful tools to modulate cell circuitry. We sought to develop a platform for the direct discovery of compounds able to induce association of any two preselected proteins, using the E3 ligase von Hippel-Lindau (VHL) and bromodomains as test systems.
Jeremy W. Mason +16 more
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Tagged Small Molecule Library Approach for Facilitated Chemical Genetics
Accounts of Chemical Research, 2007Chemical genetics is a powerful method which utilizes small molecule regulators to reveal the molecular basis of diverse biological processes. However, the current chemical genetic approach sometimes meets a serious bottleneck during the process of target identification.
Ahn, Young-Hoon, Chang, Young-Tae
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