The inconsistencies in the performance of the virtual screening (VS) process, depending on the used software and structural conformation of the protein, is a challenging issue in the drug design and discovery field. Varying performance, especially in terms of early recognition of the potential hit compounds, negatively affects the whole process and leads to unnecessary waste of the time and resources. Appropriate application of the ensemble docking and consensus-scoring approaches can significantly increase reliability of the VS results. Dihydroorotate dehydrogenase (DHODH) is a key enzyme in the pyrimidine biosynthesis pathway. It is considered as a valuable therapeutic target in cancer, autoimmune and viral diseases. Based on the conducted benchmark study and analysis of the effect of different combinations of the applied methods and approaches, here we suggested a structure-based virtual screening (SBVS) workflow that can be used to increase the reliability of VS.
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No competing interests reported.
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Posted 26 Mar, 2021
On 14 Apr, 2021
Received 13 Apr, 2021
Received 13 Apr, 2021
Received 13 Apr, 2021
On 06 Apr, 2021
On 06 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
Invitations sent on 31 Mar, 2021
On 26 Mar, 2021
On 26 Mar, 2021
On 25 Mar, 2021
On 22 Mar, 2021
Posted 26 Mar, 2021
On 14 Apr, 2021
Received 13 Apr, 2021
Received 13 Apr, 2021
Received 13 Apr, 2021
On 06 Apr, 2021
On 06 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
On 01 Apr, 2021
Invitations sent on 31 Mar, 2021
On 26 Mar, 2021
On 26 Mar, 2021
On 25 Mar, 2021
On 22 Mar, 2021
The inconsistencies in the performance of the virtual screening (VS) process, depending on the used software and structural conformation of the protein, is a challenging issue in the drug design and discovery field. Varying performance, especially in terms of early recognition of the potential hit compounds, negatively affects the whole process and leads to unnecessary waste of the time and resources. Appropriate application of the ensemble docking and consensus-scoring approaches can significantly increase reliability of the VS results. Dihydroorotate dehydrogenase (DHODH) is a key enzyme in the pyrimidine biosynthesis pathway. It is considered as a valuable therapeutic target in cancer, autoimmune and viral diseases. Based on the conducted benchmark study and analysis of the effect of different combinations of the applied methods and approaches, here we suggested a structure-based virtual screening (SBVS) workflow that can be used to increase the reliability of VS.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
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