February 24, 2004Progress in Biophysics and Molecular BiologyOpen Access

HERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study

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Population

Small molecules evaluated for HERG cardiac potassium channel blockade

Design

Preclinical

Authors

WBWilliam BainsCardiff University ABAntranig BasmanEcological Consulting (Czechia)CWCat White

Discussion

Member takes

Implication

May aid early hERG liability screening in drug development; leaves open clinical translation pending prospective validation.

Structured PICO

Population

Small molecules evaluated for HERG cardiac potassium channel blockade

Intervention

Genetic programming (evolutionary computing method) using molecular fragment-based descriptors

Outcome

Prediction of HERG channel blockade (IC50 < 1 microM)surrogate

Genetic programming using molecular fragment-based descriptors can accurately predict HERG channel blockade, providing a robust tool for early drug safety screening.

Cite This Study

Bains et al. (2004) studied this question.

synapsesocial.com/papers/6a7042caac440176ef28e84f https://doi.org/10.1016/j.pbiomolbio.2003.09.001

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HERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study

Discussion

Member takes

Implication

Structured PICO

Cite This Study

HERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study

Discussion

Member takes

Implication

Structured PICO

Cite This Study

Also Consider

Also Consider