Library Design

Stoll, Friederike

doi:10.2533/000942903777679307

Cited by 4 publications

(4 citation statements)

References 47 publications

(68 reference statements)

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“…This severely limits the utility of target-based NMR screens for the high-throughput analysis of large compound libraries. Instead, the approach is typically used to validate hits from a high-throughput screen or the analysis of relatively small fragment-based libraries [76–78]. A fragment-based library consists of low molecular-weight compounds (< 250 - 350 Da) that are fragments of known drugs or have drug-like properties [79].…”

Section: Nmr Ligand Affinity Screensmentioning

confidence: 99%

Application of NMR and Molecular Docking in Structure-Based Drug Discovery

Stark

Powers

2011

Topics in Current Chemistry

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Drug discovery is a complex and costly endeavor, where few drugs that reach the clinical testing phase make it to market. High-throughput screening (HTS) is the primary method used by the pharmaceutical industry to identify initial lead compounds. Unfortunately, HTS has a high failure rate and is not particularly efficient at identifying viable drug leads. These shortcomings have encouraged the development of alternative methods to drive the drug discovery process. Specifically, nuclear magnetic resonance (NMR) spectroscopy and molecular docking are routinely being employed as important components of drug discovery research. Molecular docking provides an extremely rapid way to evaluate likely binders from a large chemical library with minimal cost. NMR ligand-affinity screens can directly detect a protein-ligand interaction, can measure a corresponding dissociation constant, and can reliably identify the ligand binding site and generate a co-structure. Furthermore, NMR ligand affinity screens and molecular docking are perfectly complementary techniques, where the combination of the two has the potential to improve the efficiency and success rate of drug discovery. This review will highlight the use of NMR ligand affinity screens and molecular docking in drug discovery and describe recent examples where the two techniques were combined to identify new and effective therapeutic drugs.

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Section: Nmr Ligand Affinity Screensmentioning

confidence: 99%

Application of NMR and Molecular Docking in Structure-Based Drug Discovery

Stark

Powers

2011

Topics in Current Chemistry

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“…Because of the structural resemblance between macrocyclic musks and natural musks, it has been believed that these chemicals are more ecologically friendly and biodegradable than polycyclic and nitro musks. [8,[19][20][21][22][23] Some of the well-known macrocyclic musk are shown in Figure 1.…”

Section: Introductionmentioning

confidence: 99%

“…Additionally, because of their more potent scent, it takes a smaller quantity to be effective at the same level as other synthetic musk types. Because of the structural resemblance between macrocyclic musks and natural musks, it has been believed that these chemicals are more ecologically friendly and biodegradable than polycyclic and nitro musks [8,19–23] . Some of the well‐known macrocyclic musk are shown in Figure 1.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Macrocyclic Musk‐Like Compounds through Ring‐Expansion Metathesis and Tebbe Olefination as Key Steps

Kotha

Agrawal

2023

ChemistrySelect

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Herein, we report the 16‐ and 19‐membered macrocycles which are closely resembles structurally musk like compounds such as “muscone”. These macrocycles were prepared starting from 12‐membered cyclododecanone and 15‐membered cyclopentadecanone ring systems respectively. Like muscone, these compounds have a methyl and keto groups embedded within the macrocyclic ring system. The key reactions include, ring‐closing metathesis (RCM) and Tebbe olefination which are highly efficient and easy to perform. This strategy is very useful in the formation of macrocyclic systems.

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“…Although Dieckmann-type cyclizations have not found much use in macrocycle synthesis, we expected a favorable outcome because 9 has only three relevant free rotors. By comparison, the textbook synthesis of 2-carboethoxycyclohexanone involves restriction of five analogous rotor groups, suggesting that the entropic barrier from 9 to 8 should be favorable.…”

mentioning

confidence: 99%