scholarly journals Identification of SENP1 inhibitors through in silico screening and rational drug design

2016 ◽  
Vol 122 ◽  
pp. 178-184 ◽  
Author(s):  
Yaxue Zhao ◽  
Zhongli Wang ◽  
Jianchen Zhang ◽  
Huchen Zhou
Keyword(s):  
Drug Design ◽  
In Silico ◽  
Rational Drug Design ◽  
In Silico Screening ◽  
Rational Drug

Grid-Based Technologies for In Silico Screening and Drug Design

2018 ◽  
Vol 25 (29) ◽  
pp. 3526-3537 ◽  
Author(s):  
Vladimir Potemkin ◽  
Maria Grishina
Keyword(s):  
Drug Design ◽  
Design Methodology ◽  
Rational Drug Design ◽  
Training Dataset ◽  
Drug Candidate ◽  
In Silico Screening ◽  
Docking Method ◽  
Rational Drug ◽  
Sar Study ◽  
Grid Based

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.

Antimalarial Drug Discovery: In Silico Structural Biology and Rational Drug Design

2009 ◽  
Vol 9 (3) ◽  
pp. 304-318 ◽  
Author(s):  
TAP de Beer ◽  
GA Wells ◽  
PB Burger ◽  
F. Joubert ◽  
E. Marechal ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Structural Biology ◽  
Antimalarial Drug ◽  
In Silico ◽  
Rational Drug Design ◽  
Rational Drug

scholarly journals In Silico Elucidation of Potent Inhibitors and Rational Drug Design against SARS-CoV-2 Papain-like Protease

2021 ◽  
Author(s):  
Kamonpan Sanachai ◽  
Panupong Mahalapbutr ◽  
Vannajan Sanghiran Lee ◽  
Thanyada Rungrotmongkol ◽  
Supot Hannongbua
Keyword(s):  
Drug Design ◽  
In Silico ◽  
Rational Drug Design ◽  
Rational Drug

From serendipity to rational drug design in brain disorders: in silico, in vitro, and in vivo approaches

2021 ◽  
Vol 60 ◽  
pp. 177-182
Author(s):  
Hyunjung Oh ◽  
Thomas D. Prevot ◽  
Dwight Newton ◽  
Etienne Sibille
Keyword(s):  
Drug Design ◽  
In Silico ◽  
Rational Drug Design ◽  
Brain Disorders ◽  
Rational Drug
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