Results 211 to 220 of about 109,018 (245)

Structural Diversity of Small Molecule Libraries

Journal of Chemical Information and Computer Sciences, 2001
A 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.
Anne Marie Munk Jrgensen, Jan T. Pedersen   +1 more
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Strategies for Small Molecule Library Design

Current Pharmaceutical Design, 2014
Compilation 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, Michael J, Lipkin, C John, Harris, Cornel, Catana, Pieter F W, Stouten   +4 more
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Library Design Practices for Success in Lead Generation With Small Molecule Libraries

Combinatorial Chemistry & High Throughput Screening, 2003
The generation of novel structures amenable to rapid and efficient lead optimization comprises an emerging strategy for success in modern drug discovery. Small molecule libraries of sufficient size and diversity to increase the chances of discovery of novel structures make the high throughput synthesis approach the method of choice for lead generation.
R A, Goodnow, W, Guba, W, Haap
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Small-Molecule Library Screening by Docking with PyRx

2014
Virtual 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
openaire   +2 more sources

ENCODING TECHNIQUES FOR POOL LIBRARIES OF SMALL ORGANIC MOLECULES*

Journal of Receptors and Signal Transduction, 2001
This review covers encoding techniques for small-organic-molecule pool libraries, one of the most challenging and powerful techniques in combinatorial chemistry.
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Discovery of a Novel Antimicrobial Agent by the Virtual Screening of a Library of Small Molecules

Molecular Informatics, 2021
AbstractA virtual screening approach based upon a combination of docking and pharmacophore methods was utilized on a library of 1.4 million molecules to identify novel antimicrobial agents, which may potentially act via inhibition of the caseinolytic protease.
Dighe, Satish N., van Akker, Suzannah R., Mathew, Marina, Perera, Madusha, Collet, Trudi A.   +4 more
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Identification of Small Molecule Modulators of MicroRNA by Library Screening

2016
MicroRNAs (miRNAs) function as oncogenes or tumor suppressors and are dysregulated in cancer. miRNAs therefore represent promising therapeutic targets for cancer. Small molecules that could modulate the expression of miRNAs would thus have potential as anticancer agents.
Zhangang, Xiao, Yangchao, Chen
openaire   +2 more sources

Synthetic approaches toward small molecule libraries

2020
The drug discovery process is long and arduous, as it is estimated that the chance for a new molecule to reach the market as a rug is only 1:10,000. Thus, there is a need of a high number of small molecules, which differ not only for the appendages, but also for the molecular skeleton, to increase the chance of finding new lead compounds.
Lenci, Elena, Trabocchi, Andrea
openaire   +2 more sources

Domino reactions for library synthesis of small molecules in combinatorial chemistry

Current Opinion in Chemical Biology, 1998
Domino reactions are highly efficient processes that allow the synthesis of complex molecules starting from simple substrates, in a straightforward fashion. The transformations are extremely useful for the design of small-molecule libraries by combinatorial chemistry if multicomponent domino reactions are employed.
L F, Tietze, M E, Lieb
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DIRECT DECONVOLUTION TECHNIQUES FOR POOL LIBRARIES OF SMALL ORGANIC MOLECULES*

Journal of Receptors and Signal Transduction, 2001
The tremendous development of combinatorial chemistry during the last few years has contributed to increase steadily the options for a chemist to synthesize a chemical library, and many excellent r...
openaire   +3 more sources