LQTAGridHull and LQTAGrid for 4D-QSAR Descriptors calculation: a comparative study

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Details
  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: QSAR
  • Keywords: Descriptors Extraction; Convex hull; 4D-QSAR;

Authors:

  • 1 Departamento de Química / Instituto de Ciências Exatas / Universidade Federal de Minas Gerais

LQTAGridHull and LQTAGrid for 4D-QSAR Descriptors calculation: a comparative study

Héliton Martins Reis Filho

Departamento de Química / Instituto de Ciências Exatas / Universidade Federal de Minas Gerais

Abstract

Descriptors extraction is a central point for any QSAR study.

LQTA-QSAR is a great method, but the probe atom sometimes falls too close to an atom.

LQTAGridHull is based on LQTA-QSAR and uses a convex hull to address that problem.

In the present work, we compare the two methodologies with two different datasets.

In all cases, the models generated using LQTAGridHull were better than those generated with LQTAGrid.

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