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Structure-Based Optimization of Carbendazim-Derived Tubulin Polymerization Inhibitors through Alchemical Free Energy Calculations.

Lucia Cano-GonzálezJohan D. Espinosa-MendozaFélix Matadamas-MartínezAriana Romero-VelásquezMiguel Flores-RamosLuis Fernando Colorado-PabloMarco Antonio Cerbón-CervantesRafael CastilloIgnacio González-SánchezLilián Yépez-MuliaAlicia Hernández-CamposRodrigo Aguayo-Ortiz
Published in: J. Chem. Inf. Model. (2023)
Keyphrases
  • free energy
  • deterministic annealing
  • neural network
  • active learning
  • probabilistic model
  • graph cuts
  • competitive learning