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Grid-Based Technologies for In Silico Screening and Drug Design


Vladimir Potemkin* and Maria Grishina   Pages 1 - 12 ( 12 )


Various techniques for rational drug design are presented in the paper. The methods are based on a substitution of antipharmacophore atoms of the molecules of training dataset by new atoms and/or group of atoms increasing the atomic bioactivity increments obtained from an SAR study. Furthermore, a design methodology based on the genetic algorithm DesPot for discrete optimization and generation of new drug candidate structures is described. Additionally, wide spectra of SAR approaches (3D/4D QSAR interior and exterior-based methods – BiS, CiS, ConGO, CoMIn, high-quality docking method - ReDock) using MERA force field and/or AlteQ quantum chemical method for correct prognosis of bioactivity and the bioactive probability have been described. The design methods are implemented at web-site for online computational services.


drug design, docking, 3D/4D QSAR, genetic algorithm, virtual screening.


South Ural State University, 20-A, Tchaikovsky Str., Chelyabinsk 454080, South Ural State University, 20-A, Tchaikovsky Str., Chelyabinsk 454080

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