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Quantum Machine Learning Benchmarking Verification Validation Quantum Chemistry

Pharmacokinetics, quantum chemistry, and molecular modeling analysis of six potential drug candidates for Chagas disease: posaconazole, K777, phenarimol derivative, BZTS, isoxazole analog, and derivative of 4-arylaminonoline-3-carbonitrile.

OpenAlex
Authors: Gabriel Christian de Farias Morais, Marianna de Oliveira Corrêa, Daniel Melo de Oliveira Campos, Samira Sanami, Shahina Akter, Magdi E. A. Zaki, U. L. Fulco, Jonas Ivan Nobre Oliveira

Year

2026

Paper ID

25496

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

34

Citations

1

Abstract

An integrated <i>in silico</i> pipeline consistently identified BZTS as the most promising antichagasic prototype, combining advantageous ADMET properties with favorable quantum-chemical features and cruzain binding, and supporting its prioritization for experimental validation.

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  • An integrated in silico pipeline consistently identified BZTS as the most promising antichagasic prototype, combining advantageous ADMET properties with favorable...

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External citation index: OpenAlex citation signal • updated 2026-10-24 02:06:44

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