|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM392006685 |
| 003 |
DE-627 |
| 005 |
20250907232003.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
250906s2025 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.70225
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n1560.xml
|
| 035 |
|
|
|a (DE-627)NLM392006685
|
| 035 |
|
|
|a (NLM)40905563
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Guariero, Fernando Loza
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a PlasmoDocking
|b A User-Friendly Open-Source Web Tool for Virtual Screening Targeting Plasmodium falciparum Enzymes
|
| 264 |
|
1 |
|c 2025
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 04.09.2025
|
| 500 |
|
|
|a Date Revised 07.09.2025
|
| 500 |
|
|
|a published: Print
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a © 2025 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.
|
| 520 |
|
|
|a Virtual screening through molecular docking represents a fundamental computational methodology extensively employed in the identification of therapeutic compounds for malaria and other parasitic diseases. Although numerous software platforms are available, including AutodockGPU, the command-line interface requirements present significant barriers to non-specialized users, while multi-target screening protocols introduce additional complexity in receptor preparation procedures. To address these limitations, we developed Plasmodocking, a comprehensive web-based platform designed to automate molecular docking simulations against predefined Plasmodium falciparum targets (https://plasmodocking-unir.ecotechamazonia.com.br/). The platform enables users to submit up to 10 molecular structures (.sdf format) for automated AutodockGPU screening against 38 pre-configured parasite targets, facilitating systematic comparison of binding energies with co-crystallized ligands. Developed using Python and Next.js, Plasmodocking accelerates malaria drug discovery by enabling simultaneous multi-target docking simulations within a single experimental framework. The open-source codebase is available at: https://github.com/LABIOQUIM/PlasmoDocking-Client
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Plasmodium falciparum
|
| 650 |
|
4 |
|a AutodockGPU
|
| 650 |
|
4 |
|a docking
|
| 650 |
|
4 |
|a multi‐target
|
| 650 |
|
4 |
|a web‐based tool
|
| 650 |
|
7 |
|a Antimalarials
|2 NLM
|
| 650 |
|
7 |
|a Ligands
|2 NLM
|
| 650 |
|
7 |
|a Enzyme Inhibitors
|2 NLM
|
| 700 |
1 |
|
|a Macedo, Eduardo Pantoja de
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Laia, Elise Bittencourt de
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Evaristo, Joseph Albert Medeiros
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Evaristo, Geisa Paulino Caprini
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Zanchi, Fernando Berton
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 46(2025), 23 vom: 05. Sept., Seite e70225
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:46
|g year:2025
|g number:23
|g day:05
|g month:09
|g pages:e70225
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.70225
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 46
|j 2025
|e 23
|b 05
|c 09
|h e70225
|