OptiPharm_ES

About

OptiPharm_ES is an evolutionary algorithm based on species capable of exploring the whole search space in an efficient way. For this purpose, it applies different mechanisms such as reproduction, selection and optimization as well as characteristics of the compounds to be analyzed.

Previous works:
1. Puertas-Martín, S., Redondo, J. L., Ortigosa, P. M. & Pérez-Sánchez, H. OptiPharm: An evolutionary algorithm to compare shape similarity. Sci. Rep. 9, 1398 (2019)
2. Banegas-Luna, A. J., Cerón-Carrasco, J. P., Puertas-Martín, S. & Pérez-Sánchez, H. BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases. J. Chem. Inf. Model. 59, 2805–2817 (2019)

Download

The executable and the configuration file must be in the same directory for running the software. Addionationally, a valid OpenEye license is required (Configuration).

How to run (PDF)

Linux (Ubuntu 18.04.2 LTS)

Source Code

About

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Contact

• Savins Puertas Martin (savinspm@ual.es)
  University of Almeria
  ORCID     GoogleScholar     ResearchGate

• Juana Lopez Redondo (jlredondo@ual.es)
  Prof. in University of Almeria
  ORCID     GoogleScholar     ResearchGate

• Horacio Perez Sanchez (hperez@ucam.edu.es)
  Prof. in Universidad Católica San Antonio de Murcia
  ORCID     GoogleScholar     ResearchGate

• Pilar Martinez Ortigosa (ortigosa@ual.es)
  Full Prof. in University of Almeria
  ORCID     GoogleScholar     ResearchGate

Elements

i = 0;

while (!deck.isInOrder()) {
    print 'Iteration ' + i;
    deck.shuffle();
    i++;
}

print 'It took ' + i + ' iterations to sort the deck.';