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QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations.

José R Valdés-MartiníYovani Marrero-PonceCésar R García-JacasKarina Martinez-MayorgaStephen J BarigyeYasser Silveira Vaz d'AlmeidaHai Pham-TheFacundo Pérez-GiménezCarlos A Morell
Published in: Journal of cheminformatics (2017)
From these analyses, it is revealed that the QuBiLS-MAS approach for atom-pair relations yields similar-to-superior performance with regard to other QSAR methodologies reported in the literature. Therefore, the QuBiLS-MAS approach constitutes a useful tool for the diversity analysis of chemical compound datasets and high-throughput screening of structure-activity data.
Keyphrases
  • molecular dynamics
  • systematic review
  • electron transfer
  • molecular docking
  • electronic health record
  • high throughput
  • data analysis
  • single cell
  • big data
  • ionic liquid
  • machine learning
  • single molecule