title: The importance of employing computational resources for the automation of drug discovery.
abstract: BACKGROUND
  The application of computational tools to drug discovery helps researchers to design and evaluate new drugs swiftly with a reduce economic resources. To discover new potential drugs, computational chemistry incorporates automatization for obtaining biological data such as adsorption, distribution, metabolism, excretion and toxicity (ADMET), as well as drug mechanisms of action.
  
  
  METHODS
  This editorial looks at examples of these computational tools, including docking, molecular dynamics simulation, virtual screening, quantum chemistry, quantitative structural activity relationship, principal component analysis and drug screening workflow systems. The authors then provide their perspectives on the importance of these techniques for drug discovery.
  
  
  CONCLUSIONS
  Computational tools help researchers to design and discover new drugs for the treatment of several human diseases without side effects, thus allowing for the evaluation of millions of compounds with a reduced cost in both time and economic resources. The problem is that operating each program is difficult; one is required to use several programs and understand each of the properties being tested. In the future, it is possible that a single computer and software program will be capable of evaluating the complete properties (mechanisms of action and ADMET properties) of ligands. It is also possible that after submitting one target, this computer-software will be capable of suggesting potential compounds along with ways to synthesize them, and presenting biological models for testing.
authors: Instituto Politécnico Nacional, Escuela Superior de Medicina, Laboratorio de Modelado Molecular y Diseño de Fármacos (Laboratory of Molecular Modeling and Drug Design), Sección de Estudios de Posgrado e Investigación , México City, 11340 , México jcorreab@ipn.mx.
authors: Martha Cecilia
authors: MC
authors: Rosales-Hernández
authors: José
authors: J
authors: Correa-Basurto
mesh_terms: D001331:Automation; D003198:Computer Simulation; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D010599:Pharmacokinetics; D021281:Quantitative Structure-Activity Relationship; D012984:Software
keywords: ADMET properties; docking; molecular dynamics simulations; virtual screening