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