Results 201 to 210 of about 251,372 (253)
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Design of a Fragment-Screening Library
Methods in Enzymology, 2018Herein we describe a method for the design, purchase, and assembly of a fragment-screening library from a list of commercially available compounds. The computational tools used in assessment of compound properties as well as the workflow for compound selection are provided for reference as implemented in commercially available software that is free and
Bradley Doak, Martin Scanlon
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Comprehensive analysis of commercial fragment libraries
RSC Medicinal Chemistry, 2022Explore the chemical space of libraries marketed for fragment-based drug discovery.
Julia Revillo Imbernon +4 more
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Structures of endothiapepsin–fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library [PDF]
Acta Crystallographica Section F, Structural Biology Communications, 2016 Gerhard Klebe +2 more
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Library Design for Fragment Based Screening
Current Topics in Medicinal Chemistry, 2005According to Hann's model of molecular complexity an increased probability of detection binding to a target protein can be expected when small, low complex molecular fragments are screened with high sensitivity instead of full-sized ligands with lower sensitivity.
Ansgar, Schuffenhauer +6 more
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Integration of fragment screening and library design
Drug Discovery Today, 2007With more than 10 years of practical experience and theoretical analysis, fragment-based drug discovery (FBDD) has entered the mainstream of the pharmaceutical and biotech industries. An array of biophysical techniques has been used to detect the weak interaction between a fragment and the target.
Gregg, Siegal, Eiso, Ab, Jan, Schultz
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Design of compound libraries for fragment screening
Journal of Computer-Aided Molecular Design, 2009Approaches to the design of libraries for fragment screening are illustrated with reference to a 20 k generic fragment screening library and a 1.2 k generic NMR screening library. Tools and methods for library design that have been developed within AstraZeneca are described, including Foyfi fingerprints and the Flush program for neighborhood ...
Niklas Blomberg +3 more
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Supersecondary Structures and Fragment Libraries
2019The use of smotifs and fragment libraries has proven useful to both simplify and increase the quality of protein models. Here, we present Profrager, a tool that automatically generates putative structural fragments to reproduce local motifs of proteins given a target sequence.
Raphael, Trevizani +1 more
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Fragmento: Advanced Process Fragment Library
2011Reuse is a common discipline for decreasing software development time and for improving overall quality, independent from the domain. As business processes represent a fundamental asset of an organization, several concepts for enabling reuse during process modeling have been proposed.
David Schumm +3 more
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Fragment library design considerations
WIREs Computational Molecular Science, 2012AbstractAs fragment‐based drug design has become established as a standard component of the drug discovery armory, the design of fragment libraries has evolved according to the practicalities of detection methods, synthetic elaboration, and intended use of the libraries.
Susan M. Boyd +2 more
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Selection and Identification of Fragment Library
2021In this chapter, we provide details of how to proceed for the selection of fragments based on various criteria. Smart selection of diverse fragments is essential for starting fragment-based drug discovery efforts as multiple libraries are available commercially built on different clustering criteria, which are redundant to an extent.
Rajendra Kristam, Ramachandraiah Gosu
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