Grid-Based Technologies for In Silico Screening and Drug Design

Author(s): Vladimir Potemkin*, Maria Grishina

Journal Name: Current Medicinal Chemistry

Volume 25 , Issue 29 , 2018

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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.

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Article Details

VOLUME: 25
ISSUE: 29
Year: 2018
Page: [3526 - 3537]
Pages: 12
DOI: 10.2174/0929867325666180309112454
Price: $65

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