| 000 -LEADER |
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| fixed length control field |
a |
| 003 - CONTROL NUMBER IDENTIFIER |
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| control field |
OSt |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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| control field |
20220208131754.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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| fixed length control field |
220208b xxu||||| |||| 00| 0 eng d |
| 040 ## - CATALOGING SOURCE |
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| Original cataloging agency |
AIKTC-KRRC |
| Transcribing agency |
AIKTC-KRRC |
| 100 ## - MAIN ENTRY--PERSONAL NAME |
|---|
| 9 (RLIN) |
15932 |
| Author |
Mateev, Emilio |
| 245 ## - TITLE STATEMENT |
|---|
| Title |
Database enrichments of mao-b through ensemble docking |
| 250 ## - EDITION STATEMENT |
|---|
| Volume, Issue number |
Vol.13(8) |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. |
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| Place of publication, distribution, etc. |
M P |
| Name of publisher, distributor, etc. |
Innovare Academic Sciences Pvt Ltd |
| Year |
2021 |
| 300 ## - PHYSICAL DESCRIPTION |
|---|
| Pagination |
32-35p. |
| 520 ## - SUMMARY, ETC. |
|---|
| Summary, etc. |
Objective:The recent growth of highly resoluted crystallographic structures, together with the continuous improvements of the computing power, has established molecular docking as a leading drug design technique. However, the problems concerning the receptor flexibility and the lowered ability of docking software to correctly score the occurred interactions in some receptors are still relevant. Methods:Recently, several research groups have reported an enhancement in enrichment values when ensemble docking has been applied. Therefore, we utilized the latest technique for a dataset of Monoamine Oxidase–B (MAO-B) inhibitors. The docking program GOLD 5.3 was used in our study. Several docking parameters (grid space, scoring functions and ligand flexibility) were altered in order to achieve the optimal docking protocol. Results:The results of 200 000+docking simulations are represented in a modest table. The ensembled simulations demonstrated low ability of the docking software to correctly score the actives seeded in the dataset. However, the superimposed complex-1S3B-1OJA-1OJC, achieved a moderate enrichment value equaled to 9. No significant improvements were noted when five complexed receptors were employed. Conclusion:As a conclusion, it should be noted that in some cases the ensemble docking enhanced the database enrichments, however overall the value is not suitable for future virtual screening. Further investigations in that area should be considered. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| 9 (RLIN) |
4639 |
| Topical term or geographic name entry element |
PHARMACEUTICS |
| 700 ## - ADDED ENTRY--PERSONAL NAME |
|---|
| 9 (RLIN) |
15933 |
| Co-Author |
Valkova, Iva |
| 773 0# - HOST ITEM ENTRY |
|---|
| Place, publisher, and date of publication |
Bhopal Innovare Academic Sciences Pvt Ltd |
| Title |
International journal of pharmacy and pharmaceutical science |
| International Standard Serial Number |
2656-0097 |
| 856 ## - ELECTRONIC LOCATION AND ACCESS |
|---|
| URL |
https://innovareacademics.in/journals/index.php/ijpps/article/view/41956/25216 |
| Link text |
Click here |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
|---|
| Source of classification or shelving scheme |
|
| Koha item type |
Articles Abstract Database |
