Hammett Memorial Lecture

“…Marvin, Marek and I made a pilgrimage to visit Professor and Mrs. Louis Hammett in their retirement community in New Jersey [44]. The Chartons' generous hospitality to physical organic chemists visiting the USA was now well established and many and long were the discussions in their living room.…”

Section: My Friendship With the Chartonsmentioning

confidence: 99%

Marvin Charton - Correlation Analyst Par Excellence

Shorter

2005

IJMS

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History of Quantitative Structure–Activity Relationships

Selassie

Verma

2010

Burger's Medicinal Chemistry and Drug Discovery

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This chapter gives an overview of the historical development of the quantitative structure–activity relationship (QSAR) paradigm with a particular emphasis on the past 50 years. Parameters used to formulate various mathematical models are described as originally delineated. Refinement and fine‐tuning of these variables as they evolved and were utilized, is also described. They are sequestered according to their electronic, hydrophobic, steric, and molecular orbital properties. Recent emphasis on molecular descriptors in high‐throughput screening mandates their inclusion in this chapter. Various QSAR models spanning two‐dimensional space to six‐dimensional space are described and applied to various chemicobiological systems in isolated receptors, in vitro systems and in vivo systems. The presence of outliers in QSAR is also discussed in this chapter. Validation methods that are pertinent to QSAR model development are also addressed. The development of databases that encapsulate significant data on variables and models that allow for rapid retrieval, usage, and validation of chemical reactions and biological interactions is included in this analysis of QSAR.

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Hammett Memorial Lecture

Cited by 17 publications

References 108 publications

One-step synthesis of azepino[3,4-b]indoles by cooperative aza-[4 + 3] cycloaddition from readily available feedstocks

One-step synthesis of azepino[3,4-b]indoles by cooperative aza-[4 + 3] cycloaddition from readily available feedstocks

Marvin Charton - Correlation Analyst Par Excellence

History of Quantitative Structure–Activity Relationships

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