Grid-Based Technologies for In Silico Screening and Drug Design

Title:Grid-Based Technologies for In Silico Screening and Drug Design

Volume: 25 Issue: 29

Author(s): Vladimir Potemkin*Maria Grishina

Affiliation:

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

Keywords: Drug design, docking, 3D/4D QSAR, genetic algorithm, virtual screening, antipharmacophore.

Abstract: 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 www.chemosophia.com web-site for online computational services.

Cite this article as:

Potemkin Vladimir*, Grishina Maria, Grid-Based Technologies for In Silico Screening and Drug Design, Current Medicinal Chemistry 2018; 25 (29) . https://dx.doi.org/10.2174/0929867325666180309112454