Journal
CURRENT MEDICINAL CHEMISTRY
Volume 25, Issue 29, Pages 3526-3537Publisher
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/0929867325666180309112454
Keywords
Drug design; docking; 3D/4D QSAR; genetic algorithm; virtual screening; antipharmacophore
Funding
- Act 211 Government of the Russian Federation [02. A03.21.0011]
- South Ural State University [4.7279.2017/BP, 4.8298.2017/BP]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available