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Bioinformatics, residues interaction statistics for known drugs - repost

$250-750 USD

Cerrado
Publicado hace alrededor de 11 años

$250-750 USD

Pagado a la entrega
We are interested in residues interactions/contacts statistics for known drugs (SMALL MOLECULES ONLY, less than 50 heavy atoms). Technically, we want to perform a structural search for every molecule in DrugBank, downloadable from [login to view URL] For every molecule from the drug bank list, we want to read the following fields: 1) drug type (approved drug, failed drug, candidate); 2) molecule type (small molecule, mixture, macromolecule); 3) unique target name (if possible); 4) all target name(s) as specified in DrugBank and/or PDB; 5) list of PDB IDs with experimental 3D structures of protein-drug complex. For each of the drug, for each given PDB IDs from [login to view URL] we need: 1) info about 3D structure (year of creation, type (X-Ray or NMR), temperature, resolution); 2) whenever the protein is full or just a fragment; 3) unique protein name, so that all PDBs of exactly the same protein having the same name, and proteins from different species and/or different mutants having different names (if possible); 4) the hetgroup name (3-letter code) used for the drug in PDB file; 5) SDF file with 3D positions from PDB and correct connectivity info (including bond order and aromaticity) from DrugBank SDF; one file per each drug molecule in PDB; if the order of atoms in DrugBank SDF and in PDB is different, a file with correspondence between the two must be given; 6) general stus (all Ok; bad PDB; bad hetgroups in PDB etc.). Using the sdf of the molecules (drugs) and the pdb files of the proteins we ask you to produces the list of all contacts of the drug and any of the residueds types from following list: lysine, tyrosine, serine, histidine, cysteine, threonine. The results of the work should be provided as a report, the list of the contacts per drug, and the software. In general, provide as many information from template above as possible, stopping only when absence of data or some error (for example, the molecule in DrugBank and molecule in PDB do not mach) make proceeding further impossible. On stop, give the reason for the stop. The report must be well-structured, well-documented and machine-readable.
ID del proyecto: 4344358

Información sobre el proyecto

8 propuestas
Proyecto remoto
Activo hace 11 años

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8 freelancers están ofertando un promedio de $471 USD por este trabajo
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PhD in organic chemistry. Worked as medicinal chemist for over two years at R&D lab.
$500 USD en 21 días
4,9 (34 comentarios)
6,0
6,0
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Hi This project requires varied kind expertise which involves programming, thorough knowledge of structural biology and databases like PDB and drugbank as well as ability to summarize the data in professional way. I have a PhD in structural biology and work in genomics/bioinformatics field. I am quite sure I can deliver good results.
$700 USD en 15 días
5,0 (3 comentarios)
4,2
4,2
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What is the budget for your project? Thanks!
$750 USD en 80 días
4,8 (4 comentarios)
3,2
3,2
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Hi, I am a bioinformatician. I can do the work for you.
$300 USD en 30 días
4,5 (6 comentarios)
3,0
3,0
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I'm interested. Hire me.
$250 USD en 20 días
0,0 (0 comentarios)
0,0
0,0
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Hi, I did computer aided drug design specialization, and also did few projects and 4 yrs experience.. once see on youtube also its channel name 'deeshudreams' name is 'JAGADEESH S' its totally computational mechanism using pdb based on resolution, ligplot, docking, QSAR, Pharmacophore and all... I am sure, can deliver good results.
$620 USD en 15 días
0,0 (0 comentarios)
0,0
0,0
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Experienced scientist providing high quality deliverables.
$300 USD en 3 días
0,0 (0 comentarios)
0,0
0,0
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hi i am interested in this project. i have completed M.Sc. bioinformatics.
$350 USD en 20 días
0,0 (0 comentarios)
0,0
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Sobre este cliente

Bandera de SRI LANKA
Ahangama, Sri Lanka
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Miembro desde mar 18, 2013

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