scholarly journals THE CONSENSUS PREDICTION IN SILICO OF PHARMACOKINETIC PREFERENCE OF MULTI-TARGET RAGE INHIBITORS

2020 ◽  
Vol 74 (2) ◽  
pp. 100-104
Author(s):  
P.M. Vasiliev ◽  
◽  
A.A. Spasov ◽  
A.N. Kochetkov ◽  
M.A. Perfiliev ◽  
...  
Keyword(s):  
Neural Network ◽  
Network Model ◽  
Neural Network Model ◽  
Inhibitory Activity ◽  
In Silico ◽  
Model Based ◽  
Pharmacokinetic Properties ◽  
Consensus Prediction ◽  
On Line ◽  
Prediction In Silico

Using a neural network model based on docking, among 87 new synthesized substances of ten structurally diverse chemical classes, ten compounds with predicted high RAGE-inhibitory activity were found, and for these by means of Qik Prop, PASS programs and on-line resources admetSAR, pkCSM, SwissADME and ADMET-PreServ a consensus in silico estimation of 14 pharmacokinetic ADMET characteristics was carried out. Based on these indicators, consensus integral estimates of pharmacokinetic preferences of these compounds were calculated and substances with favorable pharmacokinetic properties were identified.

scholarly journals CONSTRUCTION OF NEURAL NETWORK MODEL FOR STUDYING OF CRYSTAL STRUCTURES PROPERTIES

2021 ◽  
Author(s):  
Olga Uvarova ◽  
Sergey Uvarov
Keyword(s):  
Neural Network ◽  
Artificial Neural Network ◽  
Total Energy ◽  
Crystal Structures ◽  
Network Model ◽  
Neural Network Model ◽  
Cohesive Energy ◽  
Computational Experiment ◽  
Model Based ◽  
Artificial Neural

The paper considers a mechanism for constructing a model based on artificial neural network for obtaining the values of the cohesive energy of a system of atoms. Cohesive energy allows for calculation of total energy of system. It is one of the most important characteristics of a structure. A computational experiment is carried out for one-component crystal structures of Si, Ge and C.

SEARCHING BY METOD OF NEURAL NETWORK MODELING OF CONDENSED BENZIMIDAZOLE DERIVATIVES WITH MULTI-TARGET RAGE-INHIBITORY ACTIVITY

2020 ◽  
pp. 248-249
Author(s):  
O. Zhukovskaya ◽  
A. Spasov ◽  
A. Morkovnik ◽  
A. Kochetkov
Keyword(s):  
Neural Network ◽  
Virtual Screening ◽  
Network Model ◽  
Neural Network Model ◽  
Inhibitory Activity ◽  
Network Modeling ◽  
Inhibitory Effect ◽  
Benzimidazole Derivatives ◽  
Neural Network Modeling

Using a multitarget neural network model of RAGE-inhibitory activity, a consensus virtual screening of a library of new condensed benzimidazole derivatives was performed. Compounds with a essential RAGE-inhibitory effect have been found.

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