title: Virtual Screening of Receptor Sites for Molecularly Imprinted Polymers.
abstract: Molecularly Imprinted Polymers (MIPs) are highly advantageous in the field of analytical chemistry. However, interference from secondary molecules can also impede capture of a target by a MIP receptor. This greatly complicates the design process and often requires extensive laboratory screening which is time consuming, costly, and creates substantial waste products. Herein, is presented a new technique for screening of "virtually imprinted receptors" for rebinding of the molecular template as well as secondary structures, correlating the virtual predictions with experimentally acquired data in three case studies. This novel technique is particularly applicable to the evaluation and prediction of MIP receptor specificity and efficiency in complex aqueous systems.
authors.affiliation: Technological Research Centre (CIT), University of Coruña, 15403, Ferrol, Spain.|Sensors and Biosensors Group, Department of Chemistry Autonomous University of Barcelona, 08193, Barcelona, Spain.
authors.forename: Ferdia
authors.initials: F
authors.lastname: Bates
authors.affiliation: Technological Research Centre (CIT), University of Coruña, 15403, Ferrol, Spain.
authors.forename: María Concepción
authors.initials: MC
authors.lastname: Cela-Pérez
authors.affiliation: Department of Chemistry, University of Leicester, Leicester, LE1 7RH, UK.
authors.forename: Kal
authors.initials: K
authors.lastname: Karim
authors.affiliation: Department of Chemistry, University of Leicester, Leicester, LE1 7RH, UK.
authors.forename: Sergey
authors.initials: S
authors.lastname: Piletsky
authors.affiliation: Technological Research Centre (CIT), University of Coruña, 15403, Ferrol, Spain.
authors.forename: José Manuel
authors.initials: JM
authors.lastname: López-Vilariño
mesh_terms: D020106:Acrylamide / Q000737:chemistry; D006860:Hydrogen Bonding; D008024:Ligands; D062105:Molecular Docking Simulation; D054802:Molecular Imprinting / Q000379:methods*; D011108:Polymers / Q000737:chemistry*; D013806:Theophylline / Q000737:chemistry; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D011108:Polymers; D020106:Acrylamide; D013806:Theophylline
keywords: dummy template; green chemistry; imprinting; polymers; virtual screening