Geodesic
The concept of a virtual drug screening service based on distributed computing High-Throughput Virtual Screening as a Service
Informacionnye tehnologii i vyčislitelnye sistemy, no. 3 (2023), pp. 102-113.

Voir la notice de l'article provenant de la source Math-Net.Ru

Drug development is a time-consuming and resource-consuming problem. At the first stages of drug development, virtual screening plays an important role. Virtual screening is in silico selection of chemical compounds with potentially high required biochemical activity. To implement it, one typically needs high-performance computing resources, as well as software solutions for organizing the full loop of virtual screening. The paper presents the concept of High-Throughput Virtual Screening as a Service, which is a cloud-based virtual drug screening service based on the concept of Desktop Gridtype distributed computing. We describe three logical levels of service operation, user workflows and the principles of multi-user access. The service will be a software system with the necessary functionality to solve the relevant, computationally intensive problem of virtual screening using the almost unlimitedly scalable Desktop Grid computing resources.
Mots-clés : Virtual Screening, Volunteer Computing, Desktop Grid, Cloud Computing, Desktop Grid as a Service, Virtual Screening as a Service, High-Throughput Virtual Screening as a Service. 
@article{ITVS_2023_3_a10,
     author = {E. E. Ivashko and N. N. Nikitina},
     title = {The concept of a virtual drug screening service based on distributed computing {High-Throughput} {Virtual} {Screening} as a {Service}},
     journal = {Informacionnye tehnologii i vy\v{c}islitelnye sistemy},
     pages = {102--113},
     publisher = {mathdoc},
     number = {3},
     year = {2023},
     language = {ru},
     url = {https://geodesic-test.mathdoc.fr/item/ITVS_2023_3_a10/}
}
TY  - JOUR
AU  - E. E. Ivashko
AU  - N. N. Nikitina
TI  - The concept of a virtual drug screening service based on distributed computing High-Throughput Virtual Screening as a Service
JO  - Informacionnye tehnologii i vyčislitelnye sistemy
PY  - 2023
SP  - 102
EP  - 113
IS  - 3
PB  - mathdoc
UR  - https://geodesic-test.mathdoc.fr/item/ITVS_2023_3_a10/
LA  - ru
ID  - ITVS_2023_3_a10
ER  - 
%0 Journal Article
%A E. E. Ivashko
%A N. N. Nikitina
%T The concept of a virtual drug screening service based on distributed computing High-Throughput Virtual Screening as a Service
%J Informacionnye tehnologii i vyčislitelnye sistemy
%D 2023
%P 102-113
%N 3
%I mathdoc
%U https://geodesic-test.mathdoc.fr/item/ITVS_2023_3_a10/
%G ru
%F ITVS_2023_3_a10
E. E. Ivashko; N. N. Nikitina. The concept of a virtual drug screening service based on distributed computing High-Throughput Virtual Screening as a Service. Informacionnye tehnologii i vyčislitelnye sistemy, no. 3 (2023), pp. 102-113. https://geodesic-test.mathdoc.fr/item/ITVS_2023_3_a10/