Advances in exploring activity cliffs.
J Comput Aided Mol Des
; 34(9): 929-942, 2020 09.
Article
en En
| MEDLINE
| ID: mdl-32367387
ABSTRACT
The activity cliff (AC) concept is of comparable relevance for medicinal chemistry and chemoinformatics. An AC is defined as a pair of structurally similar compounds with a large potency difference against a given target. In medicinal chemistry, ACs are of interest because they reveal small chemical changes with large potency effects, a concept referred to as structure-activity relationship (SAR) discontinuity. Computationally, ACs can be systematically identified, going far beyond individual compound series considered during lead optimization. Large-scale analysis of ACs has revealed characteristic features across many different compound activity classes. The way in which the molecular similarity and potency difference criteria have been addressed for defining ACs distinguishes between different generations of ACs and mirrors the evolution of the AC concept. We discuss different stages of this evolutionary path and highlight recent advances in AC research.
Palabras clave
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Preparaciones Farmacéuticas
/
Diseño de Fármacos
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Química Farmacéutica
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Modelo Transteórico
Tipo de estudio:
Prognostic_studies
Límite:
Humans
Idioma:
En
Año:
2020
Tipo del documento:
Article