Grid-Based Technologies for In Silico Screening and Drug Design

Vladimir Potemkin; Maria Grishina

doi:10.2174/0929867325666180309112454

Grid-Based Technologies for In Silico Screening and Drug Design

Curr Med Chem. 2018;25(29):3526-3537. doi: 10.2174/0929867325666180309112454.

Authors

Vladimir Potemkin¹, Maria Grishina¹

Affiliation

¹ South Ural State University, 20-A, Tchaikovsky Str., Chelyabinsk 454080, Russian Federation.

PMID: 29521207
DOI: 10.2174/0929867325666180309112454

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

Publication types

Review

MeSH terms

Algorithms
Computer Simulation*
Drug Design*
Drug Evaluation, Preclinical*
Molecular Docking Simulation
Molecular Structure
Quantum Theory
Structure-Activity Relationship