J Chem Inf Model - Setting the record straight: the origin of the pharmacophore concept.

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Resumo

For over a century since the early 1900s, Paul Ehrlich was credited with originating the concept of pharmacophores. This was challenged by John Van Drie in 2007 due to the fact that Ehrlich did not use the word "pharmacophore" in his writings. Van Drie claimed that the attribution of the pharmacophore concept to Ehrlich was due to an erroneous citation made by Ari?ns in a 1966 paper, and instead he claimed, Lemont B. Kier developed the pharmacophore concept (in the modern sense, as defined by the IUPAC) during 1967-1971. There are two separate issues that may have triggered this conflict. The first one is the shift in the meaning of pharmacophore from "chemical groups" to patterns of "abstract features" of a molecule that are responsible for a biological effect. Indeed, the original use of the term is different than the current definition proposed by the IUPAC. The term was redefined in 1960 by Schueler, and this modification formed the basis of IUPAC's modern definition. The second issue is the origin of the "concept" of pharmacophore. While Ehrlich's contemporaries have consistently attributed the origin of the concept to him, the issue is further complicated by the fact that Ehrlich did not use the term pharmacophore in his papers. He, instead, referred to the features of a molecule that are responsible for biological effects as toxophores, while his contemporaries were using the term pharmacophore for the same features. In this paper, we resolve any doubts about the origins of the pharmacophore concept. Our research points to Paul Ehrlich's 1898 paper for originating the concept, which identifies peripheral chemical groups in molecules responsible for binding that leads to the subsequent biological effect, and to Schueler's 1960 book that extends the concept to the modern definition where spatial patterns of abstract features of a molecule define the pharmacophore and are ultimately responsible for the biological effect.

Resumo Limpo

centuri sinc earli s paul ehrlich credit origin concept pharmacophor challeng john van drie due fact ehrlich use word pharmacophor write van drie claim attribut pharmacophor concept ehrlich due erron citat made arin paper instead claim lemont b kier develop pharmacophor concept modern sens defin iupac two separ issu may trigger conflict first one shift mean pharmacophor chemic group pattern abstract featur molecul respons biolog effect inde origin use term differ current definit propos iupac term redefin schueler modif form basi iupac modern definit second issu origin concept pharmacophor ehrlich contemporari consist attribut origin concept issu complic fact ehrlich use term pharmacophor paper instead refer featur molecul respons biolog effect toxophor contemporari use term pharmacophor featur paper resolv doubt origin pharmacophor concept research point paul ehrlich paper origin concept identifi peripher chemic group molecul respons bind lead subsequ biolog effect schueler book extend concept modern definit spatial pattern abstract featur molecul defin pharmacophor ultim respons biolog effect

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