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.
Keywords: Drug design, docking, 3D/4D QSAR, genetic algorithm, virtual screening, antipharmacophore.
Current Medicinal Chemistry
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.
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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
DOI https://dx.doi.org/10.2174/0929867325666180309112454 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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